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

Systemtic Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-propan-2-yl-benzo[e]indol-3-ium Openeye Name: 1-isopropyl-2,3,3-trimethyl-benzo[e]indol-3-ium; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium Traditional Name: 1-isopropyl-2,3,3-trimethyl-benz[e]indol-3-ium tosylate Formula: C25H29NO3S MolecularWeight: 423.56766

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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)C(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)C(C)C

InChI

InChI=1S/C18H22N.C7H8O3S/c1-12(2)17-13(3)19(4,5)16-11-10-14-8-6-7-9-15(14)18(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h6-12H,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1