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

Systemtic Name: 1-hexyl-2,3,3-trimethyl-benzo[e]indol-3-ium; 4-methylbenzenesulfonate Openeye Name: 1-hexyl-2,3,3-trimethyl-benzo[e]indol-3-ium; 4-methylbenzenesulfonate CAS Name: 1-hexyl-2,3,3-trimethylbenzo[e]indol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 1-hexyl-2,3,3-trimethylbenzo[e]indol-3-ium; 4-methylbenzenesulfonate Traditional Name: 1-hexyl-2,3,3-trimethyl-benz[e]indol-3-ium tosylate Formula: C28H35NO3S MolecularWeight: 465.6474

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=C([N+](C2=C1C3=CC=CC=C3C=C2)(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCC1=C([N+](C2=C1C3=CC=CC=C3C=C2)(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C21H28N.C7H8O3S/c1-5-6-7-8-12-18-16(2)22(3,4)20-15-14-17-11-9-10-13-19(17)21(18)20;1-6-2-4-7(5-3-6)11(8,9)10/h9-11,13-15H,5-8,12H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1