2,3-bis(phenylcarbonyloxy)butanedioic acid; 1-oxidanidyl-N'-(2-oxidanyl-3-piperidin-1-yl-propoxy)pyridin-1-ium-3-carboximidamide

Systemtic Name: 2,3-bis(phenylcarbonyloxy)butanedioic acid; 1-oxidanidyl-N'-(2-oxidanyl-3-piperidin-1-yl-propoxy)pyridin-1-ium-3-carboximidamide Openeye Name: 2,3-dibenzoyloxybutanedioic acid; N'-[2-hydroxy-3-(1-piperidyl)propoxy]-1-oxido-pyridin-1-ium-3-carboxamidine CAS Name: 2,3-dibenzoyloxybutanedioic acid; N'-[2-hydroxy-3-(1-piperidinyl)propoxy]-1-oxido-3-pyridin-1-iumcarboximidamide IUPAC Name: 2,3-dibenzoyloxybutanedioic acid; N'-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidamide Traditional Name: 2,3-dibenzoyloxysuccinic acid; N'-(2-hydroxy-3-piperidino-propoxy)-1-oxido-pyridin-1-ium-3-carboxamidine Formula: C32H36N4O11 MolecularWeight: 652.64844

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)CC(CON=C(C2=C[N+](=CC=C2)[O-])N)O.C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O

Isomeric SMILES

C1CCN(CC1)CC(CO/N=C(\C2=C[N+](=CC=C2)[O-])/N)O.C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C18H14O8.C14H22N4O3/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h1-10,13-14H,(H,19,20)(H,21,22);4-5,8-9,13,19H,1-3,6-7,10-11H2,(H2,15,16)