4-methylbenzenesulfonate; 3-(2,3,3-trimethylpentyl)-3H-benzo[e]indol-3-ium

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(C)C[NH+]1C=CC2=C1C=CC3=CC=CC=C32.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCC(C)(C)C(C)C[NH+]1C=CC2=C1C=CC3=CC=CC=C32.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H25N.C7H8O3S/c1-5-20(3,4)15(2)14-21-13-12-18-17-9-7-6-8-16(17)10-11-19(18)21;1-6-2-4-7(5-3-6)11(8,9)10/h6-13,15H,5,14H2,1-4H3;2-5H,1H3,(H,8,9,10)