3-butyl-1,1,2-trimethyl-benzo[e]indol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-butyl-1,1,2-trimethyl-benzo[e]indol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-butyl-1,1,2-trimethyl-benzo[e]indol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-butyl-1,1,2-trimethyl-benz[e]indol-3-ium tosylate Formula: C26H31NO3S MolecularWeight: 437.59424

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C19H24N.C7H8O3S/c1-5-6-13-20-14(2)19(3,4)18-16-10-8-7-9-15(16)11-12-17(18)20;1-6-2-4-7(5-3-6)11(8,9)10/h7-12H,5-6,13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1