2,5-dimethyl-2,5-diphenyl-1-sulfino-6-xanthen-10-ium-9-yl-piperidine-4-carboxylic acid

Systemtic Name: 2,5-dimethyl-2,5-diphenyl-1-sulfino-6-xanthen-10-ium-9-yl-piperidine-4-carboxylic acid Openeye Name: 2,5-dimethyl-2,5-diphenyl-1-sulfino-6-xanthen-10-ium-9-yl-piperidine-4-carboxylic acid CAS Name: 2,5-dimethyl-2,5-diphenyl-1-sulfino-6-(9-xanthen-10-iumyl)-4-piperidinecarboxylic acid IUPAC Name: 2,5-dimethyl-2,5-diphenyl-1-sulfino-6-xanthen-10-ium-9-ylpiperidine-4-carboxylic acid Traditional Name: 2,5-dimethyl-2,5-diphenyl-1-sulfino-6-xanthen-10-ium-9-yl-isonipecotic acid Formula: C33H30NO5S+ MolecularWeight: 552.66

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(C(C(N1S(=O)O)C2=C3C=CC=CC3=[O+]C4=CC=CC=C42)(C)C5=CC=CC=C5)C(=O)O)C6=CC=CC=C6

Isomeric SMILES

CC1(CC(C(C(N1S(=O)O)C2=C3C=CC=CC3=[O+]C4=CC=CC=C42)(C)C5=CC=CC=C5)C(=O)O)C6=CC=CC=C6

InChI

InChI=1S/C33H29NO5S/c1-32(22-13-5-3-6-14-22)21-26(31(35)36)33(2,23-15-7-4-8-16-23)30(34(32)40(37)38)29-24-17-9-11-19-27(24)39-28-20-12-10-18-25(28)29/h3-20,26,30H,21H2,1-2H3,(H-,35,36,37,38)/p+1