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

Systemtic Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-pentyl-benzo[e]indol-3-ium Openeye Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-pentyl-benzo[e]indol-3-ium CAS Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-pentylbenzo[e]indol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-pentylbenzo[e]indol-3-ium Traditional Name: 1-amyl-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:

CCCCCC1=C([N+](C2=C1C3=CC=CC=C3C=C2)(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCC1=C([N+](C2=C1C3=CC=CC=C3C=C2)(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H26N.C7H8O3S/c1-5-6-7-11-17-15(2)21(3,4)19-14-13-16-10-8-9-12-18(16)20(17)19;1-6-2-4-7(5-3-6)11(8,9)10/h8-10,12-14H,5-7,11H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1