ISAVUCONAZONIUM CHLORIDE DIHYDROCHLORIDE

Details

Stereochemistry	EPIMERIC
Molecular Formula	C35H35F2N8O5S.Cl.2ClH
Molecular Weight	826.14
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ISAVUCONAZONIUM CHLORIDE DIHYDROCHLORIDE

Structure Search

SMILES

Cl.Cl.[Cl-].CNCC(=O)OCC1=C(N=CC=C1)N(C)C(=O)OC(C)[N+]2=CN(C[C@@](O)([C@@H](C)C3=NC(=CS3)C4=CC=C(C=C4)C#N)C5=C(F)C=CC(F)=C5)N=C2

InChI

InChIKey=HUVDUZGLFMQIAC-ZDZOMAJASA-M

InChI=1S/C35H35F2N8O5S.3ClH/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3;;;/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3;3*1H/q+1;;;/p-1/t22-,23?,35+;;;/m0.../s1

HIDE SMILES / InChI

Molecular Formula	C35H34F2N8O5S
Molecular Weight	716.757
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	2 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:00:43 UTC 2023` Edited by `admin` on `Sat Dec 16 10:00:43 UTC 2023`
Record UNII	180NBU028B
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ISAVUCONAZONIUM CHLORIDE DIHYDROCHLORIDE

Common Name

English

4H-1,2,4-TRIAZOLIUM, 1-((2R,3R)-3-(4-(4-CYANOPHENYL)-2-THIAZOLYL)-2-(2,5-DIFLUOROPHENYL)-2-HYDROXYBUTYL)-4-(1-(((METHYL(3-(((2-(METHYLAMINO)ACETYL)OXY)METHYL)-2-PYRIDINYL)AMINO)CARBONYL)OXY)ETHYL)-, CHLORIDE, HYDROCHLORIDE (1:1:2)

Systematic Name

English

ISAVUCONAZONIUM CHLORIDE [MI]

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID60955486