2Vag2KT9FQ

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Basic information

CAS: 747357-20-6
Standard SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(OS(=O)(=O)c7ccc(C)cc7)c6c5O)c(C)c4)cc3C)cc2)cc1
InChIKey: NGWNNXZMJJDFAT-UHFFFAOYSA-N
Molecular formula: C44H36N4O13S4
Average molar mass: 957 g/mol
Monoisotopic mass: 956.11617191

Names & identifiers

Preferred name: 2Vag2KT9FQ
IUPAC: 4-hydroxy-3-[[2-methyl-4-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-5-(4-methylphenyl)sulfonyloxynaphthalene-2,7-disulfonic acid

Names & synonyms

2VAG2KT9FQ2,7-Naphthalenedisulfonic acid, 3-[[3,3'-dimethyl-4'-[[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]azo][1,1'-biphenyl]-4-yl]azo]-4-hydroxy-5-[[(4-methylphenyl)sulfonyl]oxy]-2,7-Naphthalenedisulfonic acid, 3-[2-[3,3'-dimethyl-4'-[2-[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]diazenyl][1,1'-biphenyl]-4-yl]diazenyl]-4-hydroxy-5-[[(4-methylphenyl)sulfonyl]oxy]-3-[2-[3,3'-Dimethyl-4'-[2-[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]diazenyl][1,1'-biphenyl]-4-yl]diazenyl]-4-hydroxy-5-[[(4-methylphenyl)sulfonyl]oxy]-2,7-naphthalenedisulfonic acid747357-20-6

Database identifiers

CAS: 747357-20-6
PubChem CID: 93384
UNII: 2VAG2KT9FQ

Properties

Computed structural properties

XLogP: 9.1
Topological polar surface area: 299 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 17
Rotatable bonds: 13
Heavy atoms: 65
Formal charge: 0
Complexity: 2,100

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Compound notes

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