N-[(E,2S,3S)-1,3-bis(oxidanyl)-18-pyridin-1-ium-1-yl-octadec-4-en-2-yl]hexadecanamide bromide

Systemtic Name: N-[(E,2S,3S)-1,3-bis(oxidanyl)-18-pyridin-1-ium-1-yl-octadec-4-en-2-yl]hexadecanamide bromide Openeye Name: N-[(E,1S,2S)-2-hydroxy-1-(hydroxymethyl)-17-pyridin-1-ium-1-yl-heptadec-3-enyl]hexadecanamide bromide CAS Name: N-[(E,2S,3S)-1,3-dihydroxy-18-(1-pyridin-1-iumyl)octadec-4-en-2-yl]hexadecanamide bromide IUPAC Name: N-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]hexadecanamide bromide Traditional Name: N-[(E,1S,2S)-2-hydroxy-1-methylol-17-pyridin-1-ium-1-yl-heptadec-3-enyl]palmitamide bromide Formula: C39H71BrN2O3 MolecularWeight: 695.89664

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C39H70N2O3.BrH/c1-2-3-4-5-6-7-8-10-14-17-20-23-27-32-39(44)40-37(36-42)38(43)31-26-22-19-16-13-11-9-12-15-18-21-24-28-33-41-34-29-25-30-35-41;/h25-26,29-31,34-35,37-38,42-43H,2-24,27-28,32-33,36H2,1H3;1H/b31-26+;/t37-,38-;/m0./s1