Trisodium 5-(acetylamino)-4-hydroxy-3-[2-[4-[[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]carbonyl]phenyl]diazenyl]-2,7-naphthalenedisulfonate

Details

Stereochemistry	ACHIRAL
Molecular Formula	C27H21N4O15S4.3Na
Molecular Weight	838.703
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of Trisodium 5-(acetylamino)-4-hydroxy-3-[2-[4-[[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]carbonyl]phenyl]diazenyl]-2,7-naphthalenedisulfonate

Structure Search

SMILES

[Na+].[Na+].[Na+].CC(=O)NC1=CC(=CC2=CC(=C(\N=N\C3=CC=C(C=C3)C(=O)NC4=CC=CC(=C4)S(=O)(=O)CCOS([O-])(=O)=O)C(O)=C12)S([O-])(=O)=O)S([O-])(=O)=O

InChI

InChIKey=DPEUGRLBPCIGMU-HUVHLSCJSA-K

InChI=1S/C27H24N4O15S4.3Na/c1-15(32)28-22-14-21(48(37,38)39)11-17-12-23(49(40,41)42)25(26(33)24(17)22)31-30-18-7-5-16(6-8-18)27(34)29-19-3-2-4-20(13-19)47(35,36)10-9-46-50(43,44)45;;;/h2-8,11-14,33H,9-10H2,1H3,(H,28,32)(H,29,34)(H,37,38,39)(H,40,41,42)(H,43,44,45);;;/q;3*+1/p-3/b31-30+;;;

HIDE SMILES / InChI

Molecular Formula	C27H21N4O15S4
Molecular Weight	769.733
Charge	-3
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	Na
Molecular Weight	22.98976928
Charge	1
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 `Wed Apr 02 20:20:42 GMT 2025` Edited by `admin` on `Wed Apr 02 20:20:42 GMT 2025`
Record UNII	ESA8D2BC6W
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2,7-Naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-[2-[4-[[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]carbonyl]phenyl]diazenyl]-, sodium salt

Preferred Name

English

Trisodium 5-(acetylamino)-4-hydroxy-3-[2-[4-[[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]carbonyl]phenyl]diazenyl]-2,7-naphthalenedisulfonate

Systematic Name

English

2,7-Naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-[[4-[[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]carbonyl]phenyl]azo]-, sodium salt

Systematic Name

English

2,7-Naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-[2-[4-[[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]carbonyl]phenyl]diazenyl]-, sodium salt (1:3)

Systematic Name

English

2,7-Naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-[[4-[[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]carbonyl]phenyl]azo]-, trisodium salt

Systematic Name

English

Code System Code Type Description

CAS

85940-66-5