4-methylbenzenesulfonate; 2,3,3-trimethyl-1-(3-methylbutyl)benzo[e]indol-3-ium

Systemtic Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-(3-methylbutyl)benzo[e]indol-3-ium Openeye Name: 1-isopentyl-2,3,3-trimethyl-benzo[e]indol-3-ium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-(3-methylbutyl)benzo[e]indol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-(3-methylbutyl)benzo[e]indol-3-ium Traditional Name: 1-isoamyl-2,3,3-trimethyl-benz[e]indol-3-ium tosylate Formula: C27H33NO3S MolecularWeight: 451.62082

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C(C2=C([N+]1(C)C)C=CC3=CC=CC=C32)CCC(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C(C2=C([N+]1(C)C)C=CC3=CC=CC=C32)CCC(C)C

InChI

InChI=1S/C20H26N.C7H8O3S/c1-14(2)10-12-17-15(3)21(4,5)19-13-11-16-8-6-7-9-18(16)20(17)19;1-6-2-4-7(5-3-6)11(8,9)10/h6-9,11,13-14H,10,12H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1