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Details

Stereochemistry RACEMIC
Molecular Formula C28H31NO5.CH4O3S
Molecular Weight 557.655
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BITOLTEROL MESYLATE

SMILES

CS(O)(=O)=O.CC1=CC=C(C=C1)C(=O)OC2=C(OC(=O)C3=CC=C(C)C=C3)C=C(C=C2)C(O)CNC(C)(C)C

InChI

InChIKey=HODFCFXCOMKRCG-UHFFFAOYSA-N
InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)

HIDE SMILES / InChI
Molecular Formula CH4O3S
Molecular Weight 96.106
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE
Molecular Formula C28H31NO5
Molecular Weight 461.5494
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 15:23:27 UTC 2023
Edited
by admin
on Fri Dec 15 15:23:27 UTC 2023
Record UNII
4E53T3611U
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BITOLTEROL MESYLATE
ORANGE BOOK   USAN   VANDF  
USAN  
Official Name English
.ALPHA.((TERT-BUTYLAMINO)METHYL)-3,4-DIHYDROXYBENZYL ALCOHOL 3,4-DI-P-TOLUATE METHANESULFONATE (SALT)
Common Name English
ALPHA ((T-BUTYLAMINO)METHYL)-3,4-DIHYDROXYBENZYL ALCOHOL 3,4-DI(P-TOLUATE) METHANESULFONATE
Common Name English
BENZOIC ACID, 4-METHYL-, 4-(2-((1,1-DIMETHYLETHYL)AMINO)-1-HYDROXYETHYL)-1,2-PHENYLENE ESTER METHANESULPHONATE (SALT)
Common Name English
4-(2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL)-1,2-PHENYLENE BIS(4-METHYLBENZOATE) METHANESULPHONATE (SALT)
Common Name English
BITOLTEROL MESYLATE [VANDF]
Common Name English
BITOLTEROL MESILATE [JAN]
Common Name English
BENZOIC ACID, 4-METHYL-, 4-(2-((1,1-DIMETHYLETHYL)AMINO)-1-HYDROXYETHYL)-1,2-PHENYLENE ESTER, METHANESULFONATE (1:1)
Common Name English
BITOLTEROL METHANESULFONATE [MI]
Common Name English
BITOLTEROL MESYLATE [USAN]
Common Name English
4-(2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL)-O-PHENYLENE DI-P-TOLUATE METHANESULFONATE (SALT)
Common Name English
BENZOIC ACID, 4-METHYL-, 4-(2-((1,1-DIMETHYLETHYL)AMINO)-1-HYDROXYETHYL)-1,2-PHENYLENE ESTER, METHANESULPHONATE (1:1)
Common Name English
BITOLTEROL MESYLATE [ORANGE BOOK]
Common Name English
BITOLTEROL MESILATE
JAN   MART.   WHO-DD  
Common Name English
4-(2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL)-1,2-PHENYLENE BIS(4-METHYLBENZOATE) METHANESULFONATE (SALT)
Common Name English
BITOLTEROL METHANESULFONATE
MI  
Common Name English
BITOLTEROL MESILATE [MART.]
Common Name English
.ALPHA.((TERT-BUTYLAMINO)METHYL)-3,4-DIHYDROXYBENZYL ALCOHOL 3,4-DI-P-TOLUATE METHANESULPHONATE (SALT)
Common Name English
WIN 32,784
Code English
TORNALATE
Brand Name English
ALPHA ((T-BUTYLAMINO)METHYL)-3,4-DIHYDROXYBENZYL ALCOHOL 3,4-DI(P-TOLUATE) METHANESULPHONATE
Common Name English
4-(2-(TERT-BUTYLAMINO)-1-HYDROXYETHYL)-O-PHENYLENE DI-P-TOLUATE METHANESULPHONATE (SALT)
Common Name English
BENZOIC ACID, 4-METHYL-, 4-(2-((1,1-DIMETHYLETHYL)AMINO)-1-HYDROXYETHYL)-1,2-PHENYLENE ESTER METHANESULFONATE (SALT)
Common Name English
WIN-32784
Code English
Bitolterol mesilate [WHO-DD]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C319
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
NCI_THESAURUS C48149
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
Code System Code Type Description
PUBCHEM
35329
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY
RXCUI
47187
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY RxNorm
NCI_THESAURUS
C65268
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY
EVMPD
SUB00836MIG
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY
ChEMBL
CHEMBL1201295
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY
ECHA (EC/EINECS)
250-177-5
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY
CAS
30392-41-7
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY
DRUG BANK
DBSALT002788
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY
EPA CompTox
DTXSID80952735
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY
MERCK INDEX
m2578
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY Merck Index
SMS_ID
100000085139
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY
FDA UNII
4E53T3611U
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY
CHEBI
3134
Created by admin on Fri Dec 15 15:23:27 UTC 2023 , Edited by admin on Fri Dec 15 15:23:27 UTC 2023
PRIMARY
Related Record Type Details
Structure of BITOLTEROL
PARENT -> SALT/SOLVATE
Structure of BITOLTEROL MESYLATE, (S)-
ENANTIOMER -> RACEMATE
Related Record Type Details
Structure of BITOLTEROL
ACTIVE MOIETY
NIH
NCATS
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