4-chloranylbenzenesulfonate; methyl 2-(2,3,3-trimethyl-1-octadecyl-indol-1-ium-5-yl)ethanoate

Systemtic Name: 4-chloranylbenzenesulfonate; methyl 2-(2,3,3-trimethyl-1-octadecyl-indol-1-ium-5-yl)ethanoate Openeye Name: 4-chlorobenzenesulfonate; methyl 2-(2,3,3-trimethyl-1-octadecyl-indol-1-ium-5-yl)acetate CAS Name: 4-chlorobenzenesulfonate; 2-(2,3,3-trimethyl-1-octadecyl-5-indol-1-iumyl)acetic acid methyl ester IUPAC Name: 4-chlorobenzenesulfonate; methyl 2-(2,3,3-trimethyl-1-octadecylindol-1-ium-5-yl)acetate Traditional Name: 4-chlorobesylate; 2-(2,3,3-trimethyl-1-stearyl-indol-1-ium-5-yl)acetic acid methyl ester Formula: C38H58ClNO5S MolecularWeight: 676.38882

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+]1=C(C(C2=C1C=CC(=C2)CC(=O)OC)(C)C)C.C1=CC(=CC=C1S(=O)(=O)[O-])Cl

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+]1=C(C(C2=C1C=CC(=C2)CC(=O)OC)(C)C)C.C1=CC(=CC=C1S(=O)(=O)[O-])Cl

InChI

InChI=1S/C32H54NO2.C6H5ClO3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-27(2)32(3,4)29-25-28(22-23-30(29)33)26-31(34)35-5;7-5-1-3-6(4-2-5)11(8,9)10/h22-23,25H,6-21,24,26H2,1-5H3;1-4H,(H,8,9,10)/q+1;/p-1