hexadecyl (1-methyl-1-phenethyl-piperidin-1-ium-4-yl) phosphate dihydrate

Systemtic Name: hexadecyl (1-methyl-1-phenethyl-piperidin-1-ium-4-yl) phosphate dihydrate Openeye Name: hexadecyl (1-methyl-1-phenethyl-piperidin-1-ium-4-yl) phosphate dihydrate CAS Name: hexadecyl (1-methyl-1-phenethyl-4-piperidin-1-iumyl) phosphate dihydrate IUPAC Name: hexadecyl (1-methyl-1-phenethylpiperidin-1-ium-4-yl) phosphate dihydrate Traditional Name: cetyl (1-methyl-1-phenethyl-piperidin-1-ium-4-yl) phosphate dihydrate Formula: C30H58NO6P MolecularWeight: 559.758381

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](CC1)(C)CCC2=CC=CC=C2.O.O

Isomeric SMILES

CCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](CC1)(C)CCC2=CC=CC=C2.O.O

InChI

InChI=1S/C30H54NO4P.2H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-34-36(32,33)35-30-23-26-31(2,27-24-30)25-22-29-20-17-16-18-21-29;;/h16-18,20-21,30H,3-15,19,22-28H2,1-2H3;2*1H2