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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H38N2O.2ClH
Molecular Weight 527.568
Optical Activity ( - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of EZLOPITANT DIHYDROCHLORIDE

SMILES

Cl.Cl.COC1=CC=C(C=C1CN[C@H]2C3CCN(CC3)[C@H]2C(C4=CC=CC=C4)C5=CC=CC=C5)C(C)C

InChI

InChIKey=TYLAMTZGTVVECF-YBZGWEFGSA-N
InChI=1S/C31H38N2O.2ClH/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24;;/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3;2*1H/t30-,31-;;/m0../s1

HIDE SMILES / InChI

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C31H38N2O
Molecular Weight 454.6462
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:40:33 UTC 2023
Edited
by admin
on Sat Dec 16 18:40:33 UTC 2023
Record UNII
XT268Z422D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
EZLOPITANT DIHYDROCHLORIDE
Common Name English
1-Azabicyclo[2.2.2]octan-3-amine, 2-(diphenylmethyl)-N-[[2-methoxy-5-(1-methylethyl)phenyl]methyl]-, hydrochloride (1:2), (2S,3S)-
Systematic Name English
1-Azabicyclo[2.2.2]octan-3-amine, 2-(diphenylmethyl)-N-[[2-methoxy-5-(1-methylethyl)phenyl]methyl]-, dihydrochloride, (2S,3S)-
Systematic Name English
Code System Code Type Description
FDA UNII
XT268Z422D
Created by admin on Sat Dec 16 18:40:33 UTC 2023 , Edited by admin on Sat Dec 16 18:40:33 UTC 2023
PRIMARY
PUBCHEM
9958552
Created by admin on Sat Dec 16 18:40:33 UTC 2023 , Edited by admin on Sat Dec 16 18:40:33 UTC 2023
PRIMARY
CAS
331676-67-6
Created by admin on Sat Dec 16 18:40:33 UTC 2023 , Edited by admin on Sat Dec 16 18:40:33 UTC 2023
NON-SPECIFIC STOICHIOMETRY
CAS
223389-63-7
Created by admin on Sat Dec 16 18:40:33 UTC 2023 , Edited by admin on Sat Dec 16 18:40:33 UTC 2023
PRIMARY
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