2-Methyl-3,6-bis-[4-(4'-nitro-2'-sulfoanilino)-2-methylanilino]-1,4-benzochinon

SpectraBase Compound ID	Kch3z2xgtTq
InChI	InChI=1S/C33H28N6O12S2.2Na/c1-17-12-20(4-8-24(17)36-26-10-6-22(38(42)43)14-30(26)52(46,47)48)34-28-16-29(40)32(19(3)33(28)41)35-21-5-9-25(18(2)13-21)37-27-11-7-23(39(44)45)15-31(27)53(49,50)51;;/h4-16,34-37H,1-3H3,(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2
InChIKey	AWJHVMYRVWFPNX-UHFFFAOYSA-L Google Search
Mol Weight	808.70053856 g/mol
Molecular Formula	C33H26N6Na2O12S2
Exact Mass	808.084551 g/mol

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SpectraBase Spectrum ID	GZbw4xovtZu
Name	2-Methyl-3,6-bis-[4-(4'-nitro-2'-sulfoanilino)-2-methylanilino]-1,4-benzochinon; benzenesulfonic acid, 2,2'-[(2-methyl-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)bis[imino(2-methyl-4,1-phenylene)imino]]bis[5-nitro-, disodium salt
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	808.084551197 u
Formula	C33H26N6Na2O12S2
InChI	InChI=1S/C33H28N6O12S2.2Na/c1-17-12-20(4-8-24(17)36-26-10-6-22(38(42)43)14-30(26)52(46,47)48)34-28-16-29(40)32(19(3)33(28)41)35-21-5-9-25(18(2)13-21)37-27-11-7-23(39(44)45)15-31(27)53(49,50)51;;/h4-16,34-37H,1-3H3,(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2
InChIKey	AWJHVMYRVWFPNX-UHFFFAOYSA-L
Molecular Weight	808.701 g/mol
SMILES	N(C=1C(C=C(C(C1C)=O)NC1=CC=C(C(=C1)C)NC1=C(C=C(C=C1)[N+]([O-])=O)S(=O)(=O)[O-])=O)C1=CC=C(C(=C1)C)NC1=C(C=C(C=C1)[N+]([O-])=O)S([O-])(=O)=O.[Na+].[Na+]
Spectrum/Structure Validation Score (Raman)	0.931202