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

Systemtic Name: N-[(E,2S,3S)-1,3-bis(oxidanyl)-18-pyridin-1-ium-1-yl-octadec-4-en-2-yl]hexanamide bromide Openeye Name: N-[(E,1S,2S)-2-hydroxy-1-(hydroxymethyl)-17-pyridin-1-ium-1-yl-heptadec-3-enyl]hexanamide bromide CAS Name: N-[(E,2S,3S)-1,3-dihydroxy-18-(1-pyridin-1-iumyl)octadec-4-en-2-yl]hexanamide bromide IUPAC Name: N-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]hexanamide bromide Traditional Name: N-[(E,1S,2S)-2-hydroxy-1-methylol-17-pyridin-1-ium-1-yl-heptadec-3-enyl]hexanamide bromide Formula: C29H51BrN2O3 MolecularWeight: 555.63084

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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