N-[(E,2S,3S)-1,3-bis(oxidanyl)octadec-4-en-2-yl]-6-pyridin-1-ium-1-yl-hexanamide bromide

Systemtic Name: N-[(E,2S,3S)-1,3-bis(oxidanyl)octadec-4-en-2-yl]-6-pyridin-1-ium-1-yl-hexanamide bromide Openeye Name: N-[(E,1S,2S)-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]-6-pyridin-1-ium-1-yl-hexanamide bromide CAS Name: N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-6-(1-pyridin-1-iumyl)hexanamide bromide IUPAC Name: N-[(E,2S,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-6-pyridin-1-ium-1-ylhexanamide bromide Traditional Name: N-[(E,1S,2S)-2-hydroxy-1-methylol-heptadec-3-enyl]-6-pyridin-1-ium-1-yl-hexanamide bromide Formula: C29H51BrN2O3 MolecularWeight: 555.63084

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H50N2O3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-28(33)27(26-32)30-29(34)22-17-14-18-23-31-24-19-15-20-25-31;/h15-16,19-21,24-25,27-28,32-33H,2-14,17-18,22-23,26H2,1H3;1H/b21-16+;/t27-,28-;/m0./s1