N-[(E)-2-(3-butyl-1,1-dimethyl-benzo[e]indol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate

Systemtic Name: N-[(E)-2-(3-butyl-1,1-dimethyl-benzo[e]indol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Openeye Name: N-[(E)-2-(3-butyl-1,1-dimethyl-benzo[e]indol-3-ium-2-yl)vinyl]aniline; 4-methylbenzenesulfonate CAS Name: N-[(E)-2-(3-butyl-1,1-dimethyl-2-benzo[e]indol-3-iumyl)ethenyl]aniline; 4-methylbenzenesulfonate IUPAC Name: N-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Traditional Name: [(E)-2-(3-butyl-1,1-dimethyl-benz[e]indol-3-ium-2-yl)vinyl]-phenyl-amine tosylate Formula: C33H36N2O3S MolecularWeight: 540.71554

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(C(C2=C1C=CC3=CC=CC=C32)(C)C)C=CNC4=CC=CC=C4.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCC[N+]1=C(C(C2=C1C=CC3=CC=CC=C32)(C)C)/C=C/NC4=CC=CC=C4.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C26H28N2.C7H8O3S/c1-4-5-19-28-23-16-15-20-11-9-10-14-22(20)25(23)26(2,3)24(28)17-18-27-21-12-7-6-8-13-21;1-6-2-4-7(5-3-6)11(8,9)10/h6-18H,4-5,19H2,1-3H3;2-5H,1H3,(H,8,9,10)