Trisodium 2-[2-[6-[[4-(N-ethylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonate

Details

Stereochemistry	ACHIRAL
Molecular Formula	C31H21FN7O10S3.3Na
Molecular Weight	835.702
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of Trisodium 2-[2-[6-[[4-(N-ethylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonate

Structure Search

SMILES

[Na+].[Na+].[Na+].CCN(C1=CC=CC=C1)C2=NC(NC3=CC4=C(C=C3)C(O)=C(\N=N\C5=C(C6=C(C=C5)C(=CC=C6)S([O-])(=O)=O)S([O-])(=O)=O)C(=C4)S([O-])(=O)=O)=NC(F)=N2

InChI

InChIKey=HUBCJMNHXBJUAT-CKWCPUEPSA-K

InChI=1S/C31H24FN7O10S3.3Na/c1-2-39(19-7-4-3-5-8-19)31-35-29(32)34-30(36-31)33-18-11-12-20-17(15-18)16-25(51(44,45)46)26(27(20)40)38-37-23-14-13-21-22(28(23)52(47,48)49)9-6-10-24(21)50(41,42)43;;;/h3-16,40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36);;;/q;3*+1/p-3/b38-37+;;;

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	C31H21FN7O10S3
Molecular Weight	766.733
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 11:16:13 GMT 2023` Edited by `admin` on `Sat Dec 16 11:16:13 GMT 2023`
Record UNII	874Y3BN4M8
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Trisodium 2-[2-[6-[[4-(N-ethylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]naphthalene-1,5-disulfonate

Systematic Name

English

1,5-Naphthalenedisulfonic acid, 2-[[6-[[4-(ethylphenylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-, trisodium salt

Common Name

English

1,5-Naphthalenedisulfonic acid, 2-[2-[6-[[4-(ethylphenylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:3)

Common Name

English

Code System Code Type Description

PUBCHEM

11971063