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

Systemtic Name: 1-[(E,2S,3S)-1,3-bis(oxidanyl)-18-pyridin-1-ium-1-yl-octadec-4-en-2-yl]-3-butyl-urea bromide Openeye Name: 1-butyl-3-[(E,1S,2S)-2-hydroxy-1-(hydroxymethyl)-17-pyridin-1-ium-1-yl-heptadec-3-enyl]urea bromide CAS Name: 1-butyl-3-[(E,2S,3S)-1,3-dihydroxy-18-(1-pyridin-1-iumyl)octadec-4-en-2-yl]urea bromide IUPAC Name: 1-butyl-3-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]urea bromide Traditional Name: 1-butyl-3-[(E,1S,2S)-2-hydroxy-1-methylol-17-pyridin-1-ium-1-yl-heptadec-3-enyl]urea bromide Formula: C28H50BrN3O3 MolecularWeight: 556.6189

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H49N3O3.BrH/c1-2-3-21-29-28(34)30-26(25-32)27(33)20-16-13-11-9-7-5-4-6-8-10-12-14-17-22-31-23-18-15-19-24-31;/h15-16,18-20,23-24,26-27,32-33H,2-14,17,21-22,25H2,1H3,(H-,29,30,34);1H/b20-16+;/t26-,27-;/m0./s1