3-[1-(1-cyanooctadecyl)-2,5-bis(oxidanylidene)pyrrolidin-1-ium-1-yl]-2-oxidanyl-benzenesulfonic acid

Systemtic Name: 3-[1-(1-cyanooctadecyl)-2,5-bis(oxidanylidene)pyrrolidin-1-ium-1-yl]-2-oxidanyl-benzenesulfonic acid Openeye Name: 3-[1-(1-cyanooctadecyl)-2,5-dioxo-pyrrolidin-1-ium-1-yl]-2-hydroxy-benzenesulfonic acid CAS Name: 3-[1-(1-cyanooctadecyl)-2,5-dioxo-1-pyrrolidin-1-iumyl]-2-hydroxybenzenesulfonic acid IUPAC Name: 3-[1-(1-cyanooctadecyl)-2,5-dioxopyrrolidin-1-ium-1-yl]-2-hydroxybenzenesulfonic acid Traditional Name: 3-[1-(1-cyanooctadecyl)-2,5-diketo-pyrrolidin-1-ium-1-yl]-2-hydroxy-besylic acid Formula: C29H45N2O6S+ MolecularWeight: 549.7424

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(C#N)[N+]1(C(=O)CCC1=O)C2=C(C(=CC=C2)S(=O)(=O)O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(C#N)[N+]1(C(=O)CCC1=O)C2=C(C(=CC=C2)S(=O)(=O)O)O

InChI

InChI=1S/C29H44N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(23-30)31(27(32)21-22-28(31)33)25-19-17-20-26(29(25)34)38(35,36)37/h17,19-20,24H,2-16,18,21-22H2,1H3,(H-,34,35,36,37)/p+1