Tetrasodium;1-[4-[3-acetamido-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]anilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate

HCID 177842011

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Basic information

CAS: 160170-74-1
Standard SMILES: CC(=O)Nc1cc(Nc2nc(Nc3cc(S(=O)(=O)[O-])ccc3S(=O)(=O)[O-])nc(-[n+]3cccc(C(=O)[O-])c3)n2)ccc1N=Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+]
InChIKey: QOZHQRLLWFBQGH-UHFFFAOYSA-J
Molecular formula: C37H24N10Na4O17S4
Average molar mass: 1,100.9 g/mol
Monoisotopic mass: 1,099.9794512

Overview

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Names & identifiers

Preferred name: Tetrasodium;1-[4-[3-acetamido-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]anilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate
IUPAC: tetrasodium;1-[4-[3-acetamido-4-[[4-[2-(4-nitro-2-sulfonatophenyl)ethenyl]-3-sulfonatophenyl]diazenyl]anilino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate

Names & synonyms

DTXSID301361169160170-74-1Pyridinium, 1-[4-[[3-(acetylamino)-4-[2-[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]amino]-6-[(2,5-disulfophenyl)amino]-1,3,5-triazin-2-yl]-3-carboxy-, inner salt, sodium salt (1:4)

Database identifiers

CAS: 160170-74-1
PubChem CID: 177842011
DTXSID: DTXSID301361169

Properties

Computed structural properties

Topological polar surface area: 469 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 24
Rotatable bonds: 10
Heavy atoms: 72
Formal charge: 0
Complexity: 2,260

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