2-[[4-[(5-chloranyl-2-cyano-phenyl)diazenyl]-3-methyl-phenyl]-ethyl-amino]ethyl-trimethyl-azanium sulfate

Systemtic Name: 2-[[4-[(5-chloranyl-2-cyano-phenyl)diazenyl]-3-methyl-phenyl]-ethyl-amino]ethyl-trimethyl-azanium sulfate Openeye Name: 2-[4-(5-chloro-2-cyano-phenyl)azo-N-ethyl-3-methyl-anilino]ethyl-trimethyl-ammonium sulfate CAS Name: 2-[4-(5-chloro-2-cyanophenyl)azo-N-ethyl-3-methylanilino]ethyl-trimethylammonium sulfate IUPAC Name: 2-[4-[(5-chloro-2-cyanophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl-trimethylazanium sulfate Traditional Name: 2-[4-(5-chloro-2-cyano-phenyl)azo-N-ethyl-3-methyl-anilino]ethyl-trimethyl-ammonium sulfate Formula: C42H54Cl2N10O4S MolecularWeight: 865.91376

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC[N+](C)(C)C)C1=CC(=C(C=C1)N=NC2=C(C=CC(=C2)Cl)C#N)C.CCN(CC[N+](C)(C)C)C1=CC(=C(C=C1)N=NC2=C(C=CC(=C2)Cl)C#N)C.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CCN(CC[N+](C)(C)C)C1=CC(=C(C=C1)N=NC2=C(C=CC(=C2)Cl)C#N)C.CCN(CC[N+](C)(C)C)C1=CC(=C(C=C1)N=NC2=C(C=CC(=C2)Cl)C#N)C.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C21H27ClN5.H2O4S/c2*1-6-26(11-12-27(3,4)5)19-9-10-20(16(2)13-19)24-25-21-14-18(22)8-7-17(21)15-23;1-5(2,3)4/h2*7-10,13-14H,6,11-12H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2