TRISODIUM 4-(4-(2-(5-((4-((2-CARBOXY-4-SULFONATOPHENYL)AMINO)-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-2-SULFONATOPHENYL)DIAZEN-1-YL)-3-METHYL-5-OXO-4H-PYRAZOL-1-YL)-2,5-DICHLOROBENZENESULFONATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C26H15Cl3N9O12S3.3Na
Molecular Weight	916.974
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of TRISODIUM 4-(4-(2-(5-((4-((2-CARBOXY-4-SULFONATOPHENYL)AMINO)-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-2-SULFONATOPHENYL)DIAZEN-1-YL)-3-METHYL-5-OXO-4H-PYRAZOL-1-YL)-2,5-DICHLOROBENZENESULFONATE

Structure Search

SMILES

[Na+].[Na+].[Na+].CC1=NN(C(O)=C1\N=N\C2=C(C=CC(NC3=NC(Cl)=NC(NC4=C(C=C(C=C4)S([O-])(=O)=O)C(O)=O)=N3)=C2)S([O-])(=O)=O)C5=C(Cl)C=C(C(Cl)=C5)S([O-])(=O)=O

InChI

InChIKey=JRIBXPOBBZBHLH-ZRCOUJIOSA-K

InChI=1S/C26H18Cl3N9O12S3.3Na/c1-10-21(22(39)38(37-10)18-8-15(28)20(9-14(18)27)53(48,49)50)36-35-17-6-11(2-5-19(17)52(45,46)47)30-25-32-24(29)33-26(34-25)31-16-4-3-12(51(42,43)44)7-13(16)23(40)41;;;/h2-9,39H,1H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,30,31,32,33,34);;;/q;3*+1/p-3/b36-35+;;;

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

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

Molecular Formula	C26H15Cl3N9O12S3
Molecular Weight	848.004
Charge	-3
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 13:18:43 GMT 2023` Edited by `admin` on `Sat Dec 16 13:18:43 GMT 2023`
Record UNII	G885USP69R
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

TRISODIUM 4-(4-(2-(5-((4-((2-CARBOXY-4-SULFONATOPHENYL)AMINO)-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-2-SULFONATOPHENYL)DIAZEN-1-YL)-3-METHYL-5-OXO-4H-PYRAZOL-1-YL)-2,5-DICHLOROBENZENESULFONATE

Common Name

English

BENZOIC ACID, 2-((4-CHLORO-6-((3-((1-(2,5-DICHLORO-4-SULFOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)AZO)-4-SULFOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULFO-, TRISODIUM SALT

Systematic Name

English

BENZOIC ACID, 2-((4-CHLORO-6-((3-(2-(1-(2,5-DICHLORO-4-SULFOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)DIAZENYL)-4-SULFOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULFO-, SODIUM SALT (1:3)

Systematic Name

English

Code System Code Type Description

CAS

93778-50-8

Created by admin on Sat Dec 16 13:18:43 GMT 2023 , Edited by admin on Sat Dec 16 13:18:43 GMT 2023

PRIMARY

ECHA (EC/EINECS)

298-187-9

Created by admin on Sat Dec 16 13:18:43 GMT 2023 , Edited by admin on Sat Dec 16 13:18:43 GMT 2023

PRIMARY

FDA UNII

G885USP69R

Created by admin on Sat Dec 16 13:18:43 GMT 2023 , Edited by admin on Sat Dec 16 13:18:43 GMT 2023

PRIMARY

Related Record Type Details


					DB057796UG

2-((4-CHLORO-6-((3-(2-(1-(2,5-DICHLORO-4-SULFOPHENYL)-3-METHYL-5-OXO-4H-PYRAZOL-4-YL)DIAZEN-1-YL)-4-SULFOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULFOBENZOIC ACID

PARENT -> SALT/SOLVATE