sodium 3-[[4-[[4-(4-cyanobutan-2-ylamino)-2-methyl-phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate

Systemtic Name: sodium 3-[[4-[[4-(4-cyanobutan-2-ylamino)-2-methyl-phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate Openeye Name: sodium 3-[[4-[4-[(3-cyano-1-methyl-propyl)amino]-2-methyl-phenyl]azo-1-naphthyl]azo]benzenesulfonate CAS Name: sodium 3-[[4-[4-(4-cyanobutan-2-ylamino)-2-methylphenyl]azo-1-naphthalenyl]azo]benzenesulfonate IUPAC Name: sodium 3-[[4-[[4-(4-cyanobutan-2-ylamino)-2-methylphenyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate Traditional Name: sodium 3-[[4-[4-[(3-cyano-1-methyl-propyl)amino]-2-methyl-phenyl]azo-1-naphthyl]azo]besylate Formula: C28H25N6NaO3S MolecularWeight: 548.59127

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC(C)CCC#N)N=NC2=CC=C(C3=CC=CC=C32)N=NC4=CC(=CC=C4)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC1=C(C=CC(=C1)NC(C)CCC#N)N=NC2=CC=C(C3=CC=CC=C32)N=NC4=CC(=CC=C4)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C28H26N6O3S.Na/c1-19-17-21(30-20(2)7-6-16-29)12-13-26(19)32-34-28-15-14-27(24-10-3-4-11-25(24)28)33-31-22-8-5-9-23(18-22)38(35,36)37;/h3-5,8-15,17-18,20,30H,6-7H2,1-2H3,(H,35,36,37);/q;+1/p-1