4-[1-[2,3-bis(oxidanyl)propylcarbamoyl]-3,3-dimethyl-2H-indol-1-ium-1-yl]butane-1-sulfonic acid

Systemtic Name: 4-[1-[2,3-bis(oxidanyl)propylcarbamoyl]-3,3-dimethyl-2H-indol-1-ium-1-yl]butane-1-sulfonic acid Openeye Name: 4-[1-(2,3-dihydroxypropylcarbamoyl)-3,3-dimethyl-indolin-1-ium-1-yl]butane-1-sulfonic acid CAS Name: 4-[1-[(2,3-dihydroxypropylamino)-oxomethyl]-3,3-dimethyl-2H-indol-1-ium-1-yl]-1-butanesulfonic acid IUPAC Name: 4-[1-(2,3-dihydroxypropylcarbamoyl)-3,3-dimethyl-2H-indol-1-ium-1-yl]butane-1-sulfonic acid Traditional Name: 4-[1-(glycerylcarbamoyl)-3,3-dimethyl-indolin-1-ium-1-yl]butane-1-sulfonic acid Formula: C18H29N2O6S+ MolecularWeight: 401.49766

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C[N+](C2=CC=CC=C21)(CCCCS(=O)(=O)O)C(=O)NCC(CO)O)C

Isomeric SMILES

CC1(C[N+](C2=CC=CC=C21)(CCCCS(=O)(=O)O)C(=O)NCC(CO)O)C

InChI

InChI=1S/C18H28N2O6S/c1-18(2)13-20(9-5-6-10-27(24,25)26,16-8-4-3-7-15(16)18)17(23)19-11-14(22)12-21/h3-4,7-8,14,21-22H,5-6,9-13H2,1-2H3,(H-,19,23,24,25,26)/p+1