(1-ethyl-2,3,3-trimethyl-indol-1-ium-5-yl)-phenyl-methanone; 4-methylbenzenesulfonate

Systemtic Name: (1-ethyl-2,3,3-trimethyl-indol-1-ium-5-yl)-phenyl-methanone; 4-methylbenzenesulfonate Openeye Name: (1-ethyl-2,3,3-trimethyl-indol-1-ium-5-yl)-phenyl-methanone; 4-methylbenzenesulfonate CAS Name: (1-ethyl-2,3,3-trimethyl-5-indol-1-iumyl)-phenylmethanone; 4-methylbenzenesulfonate IUPAC Name: (1-ethyl-2,3,3-trimethylindol-1-ium-5-yl)-phenylmethanone; 4-methylbenzenesulfonate Traditional Name: (1-ethyl-2,3,3-trimethyl-indol-1-ium-5-yl)-phenyl-methanone tosylate Formula: C27H29NO4S MolecularWeight: 463.58846

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C(C2=C1C=CC(=C2)C(=O)C3=CC=CC=C3)(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(C(C2=C1C=CC(=C2)C(=O)C3=CC=CC=C3)(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H22NO.C7H8O3S/c1-5-21-14(2)20(3,4)17-13-16(11-12-18(17)21)19(22)15-9-7-6-8-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h6-13H,5H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1