N-[(2S,3S)-1,3-bis(oxidanyl)octadecan-2-yl]-4-pyridin-1-ium-1-yl-butanamide

Systemtic Name: N-[(2S,3S)-1,3-bis(oxidanyl)octadecan-2-yl]-4-pyridin-1-ium-1-yl-butanamide Openeye Name: N-[(1S,2S)-2-hydroxy-1-(hydroxymethyl)heptadecyl]-4-pyridin-1-ium-1-yl-butanamide CAS Name: N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-(1-pyridin-1-iumyl)butanamide IUPAC Name: N-[(2S,3S)-1,3-dihydroxyoctadecan-2-yl]-4-pyridin-1-ium-1-ylbutanamide Traditional Name: N-[(1S,2S)-2-hydroxy-1-methylol-heptadecyl]-4-pyridin-1-ium-1-yl-butyramide Formula: C27H49N2O3+ MolecularWeight: 449.68956

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(C(CO)NC(=O)CCC[N+]1=CC=CC=C1)O

Isomeric SMILES

CCCCCCCCCCCCCCC[C@@H]([C@H](CO)NC(=O)CCC[N+]1=CC=CC=C1)O

InChI

InChI=1S/C27H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-26(31)25(24-30)28-27(32)20-18-23-29-21-16-14-17-22-29/h14,16-17,21-22,25-26,30-31H,2-13,15,18-20,23-24H2,1H3/p+1/t25-,26-/m0/s1