N-[(E,2R,3R)-1,3-bis(oxidanyl)octadec-4-en-2-yl]-16-pyridin-1-ium-1-yl-hexadecanamide bromide

Systemtic Name: N-[(E,2R,3R)-1,3-bis(oxidanyl)octadec-4-en-2-yl]-16-pyridin-1-ium-1-yl-hexadecanamide bromide Openeye Name: N-[(E,1R,2R)-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]-16-pyridin-1-ium-1-yl-hexadecanamide bromide CAS Name: N-[(E,2R,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-(1-pyridin-1-iumyl)hexadecanamide bromide IUPAC Name: N-[(E,2R,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide Traditional Name: N-[(E,1R,2R)-2-hydroxy-1-methylol-heptadec-3-enyl]-16-pyridin-1-ium-1-yl-palmitamide bromide Formula: C39H71BrN2O3 MolecularWeight: 695.89664

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCCCC[N+]1=CC=CC=C1)O.[Br-]

Isomeric SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@@H](CO)NC(=O)CCCCCCCCCCCCCCC[N+]1=CC=CC=C1)O.[Br-]

InChI

InChI=1S/C39H70N2O3.BrH/c1-2-3-4-5-6-7-8-10-13-16-19-22-26-31-38(43)37(36-42)40-39(44)32-27-23-20-17-14-11-9-12-15-18-21-24-28-33-41-34-29-25-30-35-41;/h25-26,29-31,34-35,37-38,42-43H,2-24,27-28,32-33,36H2,1H3;1H/b31-26+;/t37-,38-;/m1./s1