[3-[6,7-bis(propylcarbamoyloxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]pyridin-1-ium-1-yl]methyl benzoate

Systemtic Name: [3-[6,7-bis(propylcarbamoyloxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]pyridin-1-ium-1-yl]methyl benzoate Openeye Name: [3-[6,7-bis(propylcarbamoyloxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]pyridin-1-ium-1-yl]methyl benzoate CAS Name: benzoic acid [3-[6,7-bis[[oxo(propylamino)methoxy]methyl]-2,3-dihydro-1H-pyrrolizin-1-yl]-1-pyridin-1-iumyl]methyl ester IUPAC Name: [3-[6,7-bis(propylcarbamoyloxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]pyridin-1-ium-1-yl]methyl benzoate Traditional Name: benzoic acid [3-[6,7-bis(propylcarbamoyloxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]pyridin-1-ium-1-yl]methyl ester Formula: C30H37N4O6+ MolecularWeight: 549.63798

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)OCC1=CN2CCC(C2=C1COC(=O)NCCC)C3=C[N+](=CC=C3)COC(=O)C4=CC=CC=C4

Isomeric SMILES

CCCNC(=O)OCC1=CN2CCC(C2=C1COC(=O)NCCC)C3=C[N+](=CC=C3)COC(=O)C4=CC=CC=C4

InChI

InChI=1S/C30H36N4O6/c1-3-13-31-29(36)38-19-24-18-34-16-12-25(27(34)26(24)20-39-30(37)32-14-4-2)23-11-8-15-33(17-23)21-40-28(35)22-9-6-5-7-10-22/h5-11,15,17-18,25H,3-4,12-14,16,19-21H2,1-2H3,(H-,31,32,36,37)/p+1