6-pyridin-1-ium-1-yl-N-[(2S,3S,4R)-1,3,4-tris(oxidanyl)octadecan-2-yl]hexanamide

Systemtic Name: 6-pyridin-1-ium-1-yl-N-[(2S,3S,4R)-1,3,4-tris(oxidanyl)octadecan-2-yl]hexanamide Openeye Name: N-[(1S,2S,3R)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl]-6-pyridin-1-ium-1-yl-hexanamide CAS Name: 6-(1-pyridin-1-iumyl)-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide IUPAC Name: 6-pyridin-1-ium-1-yl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexanamide Traditional Name: N-[(1S,2S,3R)-2,3-dihydroxy-1-methylol-heptadecyl]-6-pyridin-1-ium-1-yl-hexanamide Formula: C29H53N2O4+ MolecularWeight: 493.74212

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCC(C(C(CO)NC(=O)CCCCC[N+]1=CC=CC=C1)O)O

Isomeric SMILES

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

InChI

InChI=1S/C29H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-27(33)29(35)26(25-32)30-28(34)21-16-13-17-22-31-23-18-14-19-24-31/h14,18-19,23-24,26-27,29,32-33,35H,2-13,15-17,20-22,25H2,1H3/p+1/t26-,27+,29-/m0/s1