3-[[4-[1-octadecyl-2,5-bis(oxidanylidene)pyrrolidin-1-ium-1-yl]-3-oxidanyl-phenyl]amino]propane-1-sulfonic acid

Systemtic Name: 3-[[4-[1-octadecyl-2,5-bis(oxidanylidene)pyrrolidin-1-ium-1-yl]-3-oxidanyl-phenyl]amino]propane-1-sulfonic acid Openeye Name: 3-[3-hydroxy-4-(1-octadecyl-2,5-dioxo-pyrrolidin-1-ium-1-yl)anilino]propane-1-sulfonic acid CAS Name: 3-[3-hydroxy-4-(1-octadecyl-2,5-dioxo-1-pyrrolidin-1-iumyl)anilino]-1-propanesulfonic acid IUPAC Name: 3-[3-hydroxy-4-(1-octadecyl-2,5-dioxopyrrolidin-1-ium-1-yl)anilino]propane-1-sulfonic acid Traditional Name: 3-[4-(2,5-diketo-1-stearyl-pyrrolidin-1-ium-1-yl)-3-hydroxy-anilino]propane-1-sulfonic acid Formula: C31H53N2O6S+ MolecularWeight: 581.82732

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+]1(C(=O)CCC1=O)C2=C(C=C(C=C2)NCCCS(=O)(=O)O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+]1(C(=O)CCC1=O)C2=C(C=C(C=C2)NCCCS(=O)(=O)O)O

InChI

InChI=1S/C31H52N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-33(30(35)21-22-31(33)36)28-20-19-27(26-29(28)34)32-23-18-25-40(37,38)39/h19-20,26,32H,2-18,21-25H2,1H3,(H-,34,37,38,39)/p+1