[3-[1,2-bis(propan-2-ylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl octanoate

Systemtic Name: [3-[1,2-bis(propan-2-ylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl octanoate Openeye Name: [3-[1,2-bis(isopropylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl octanoate CAS Name: octanoic acid [3-[1,2-bis[[oxo-(propan-2-ylamino)methoxy]methyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-1-pyridin-1-iumyl]methyl ester IUPAC Name: [3-[1,2-bis(propan-2-ylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl octanoate Traditional Name: caprylic acid [3-[1,2-bis(isopropylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl ester Formula: C31H47N4O6+ MolecularWeight: 571.72808

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OC[N+]1=CC=CC(=C1)C2=C(C(=C3N2CCC3)COC(=O)NC(C)C)COC(=O)NC(C)C

Isomeric SMILES

CCCCCCCC(=O)OC[N+]1=CC=CC(=C1)C2=C(C(=C3N2CCC3)COC(=O)NC(C)C)COC(=O)NC(C)C

InChI

InChI=1S/C31H46N4O6/c1-6-7-8-9-10-15-28(36)41-21-34-16-11-13-24(18-34)29-26(20-40-31(38)33-23(4)5)25(27-14-12-17-35(27)29)19-39-30(37)32-22(2)3/h11,13,16,18,22-23H,6-10,12,14-15,17,19-21H2,1-5H3,(H-,32,33,37,38)/p+1