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

Systemtic Name: N-[(E)-2-(3,3-dimethyl-1-propyl-benzo[e]indol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Openeye Name: N-[(E)-2-(3,3-dimethyl-1-propyl-benzo[e]indol-3-ium-2-yl)vinyl]aniline; 4-methylbenzenesulfonate CAS Name: N-[(E)-2-(3,3-dimethyl-1-propyl-2-benzo[e]indol-3-iumyl)ethenyl]aniline; 4-methylbenzenesulfonate IUPAC Name: N-[(E)-2-(3,3-dimethyl-1-propylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline; 4-methylbenzenesulfonate Traditional Name: [(E)-2-(3,3-dimethyl-1-propyl-benz[e]indol-3-ium-2-yl)vinyl]-phenyl-amine tosylate Formula: C32H34N2O3S MolecularWeight: 526.68896

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C([N+](C2=C1C3=CC=CC=C3C=C2)(C)C)C=CNC4=CC=CC=C4.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCC1=C([N+](C2=C1C3=CC=CC=C3C=C2)(C)C)/C=C/NC4=CC=CC=C4.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C25H27N2.C7H8O3S/c1-4-10-22-23(17-18-26-20-12-6-5-7-13-20)27(2,3)24-16-15-19-11-8-9-14-21(19)25(22)24;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,11-18,26H,4,10H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b18-17+;