iodanium [4-[1,2-bis(propan-2-ylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl heptanoate

Systemtic Name: iodanium [4-[1,2-bis(propan-2-ylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl heptanoate Openeye Name: iodonium [4-[1,2-bis(isopropylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl heptanoate CAS Name: iodonium heptanoic acid [4-[1,2-bis[[oxo-(propan-2-ylamino)methoxy]methyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-1-pyridin-1-iumyl]methyl ester IUPAC Name: iodanium [4-[1,2-bis(propan-2-ylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl heptanoate Traditional Name: iodonium enanthic acid [4-[1,2-bis(isopropylcarbamoyloxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]pyridin-1-ium-1-yl]methyl ester Formula: C30H47IN4O6+2 MolecularWeight: 686.62185

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=O)OC[N+]1=CC=C(C=C1)C2=C(C(=C3N2CCC3)COC(=O)NC(C)C)COC(=O)NC(C)C.[IH2+]

Isomeric SMILES

CCCCCCC(=O)OC[N+]1=CC=C(C=C1)C2=C(C(=C3N2CCC3)COC(=O)NC(C)C)COC(=O)NC(C)C.[IH2+]

InChI

InChI=1S/C30H44N4O6.H2I/c1-6-7-8-9-12-27(35)40-20-33-16-13-23(14-17-33)28-25(19-39-30(37)32-22(4)5)24(26-11-10-15-34(26)28)18-38-29(36)31-21(2)3;/h13-14,16-17,21-22H,6-12,15,18-20H2,1-5H3,(H-,31,32,36,37);1H2/q;+1/p+1