[2-(methoxymethyl)-3-octadecylsulfanyl-propyl] 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate hydrate

Systemtic Name: [2-(methoxymethyl)-3-octadecylsulfanyl-propyl] 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate hydrate Openeye Name: [2-(methoxymethyl)-3-octadecylsulfanyl-propyl] 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate hydrate CAS Name: [2-(methoxymethyl)-3-(octadecylthio)propyl] 2-(1-methyl-1-piperidin-1-iumyl)ethyl phosphate hydrate IUPAC Name: [2-(methoxymethyl)-3-octadecylsulfanylpropyl] 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate hydrate Traditional Name: [2-(methoxymethyl)-3-(stearylthio)propyl] 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate hydrate Formula: C31H66NO6PS MolecularWeight: 611.897601

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+]1(CCCCC1)C.O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+]1(CCCCC1)C.O

InChI

InChI=1S/C31H64NO5PS.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-39-30-31(28-35-3)29-37-38(33,34)36-26-25-32(2)23-20-19-21-24-32;/h31H,4-30H2,1-3H3;1H2