1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate

C45H86NO9P — CID 172750303

About 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate

1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate (PubChem CID 172750303) has the molecular formula C45H86NO9P and a molecular weight of 816.15 g/mol. Its IUPAC name is 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate.

Molecular Properties

• Compound Name: 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate
• PubChem CID: 172750303
• Molecular Formula: C45H86NO9P
• Molecular Weight: 816.15 g/mol
• Exact Mass: 815.60
• IUPAC Name: 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate
• SMILES: CCC/C=C\CCCC/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])C(CC)[N+](C)(C)CCC(O)O
• InChI: InChI=1S/C45H86NO9P/c1-6-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-44(49)53-39-41(40-54-56(51,52)42(8-3)46(4,5)38-37-43(47)48)55-45(50)36-34-32-30-28-26-23-20-18-16-14-12-10-7-2/h12,14,26,28,41-43,47-48H,6-11,13,15-25,27,29-40H2,1-5H3/b14-12-,28-26-/t41-,42?/m1/s1
• InChIKey: KGWSNNGKCJJJEM-SLWZDWQNSA-N
• XLogP: 10.82
• TPSA: 142.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.15
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate?

The IUPAC name of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate (CID 172750303) is 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate.

What is the SMILES notation for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate?

The canonical SMILES for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate is CCC/C=C\CCCC/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])C(CC)[N+](C)(C)CCC(O)O.

What is the InChIKey of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate?

The InChIKey is KGWSNNGKCJJJEM-SLWZDWQNSA-N. The full InChI is InChI=1S/C45H86NO9P/c1-6-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-44(49)53-39-41(40-54-56(51,52)42(8-3)46(4,5)38-37-43(47)48)55-45(50)36-34-32-30-28-26-23-20-18-16-14-12-10-7-2/h12,14,26,28,41-43,47-48H,6-11,13,15-25,27,29-40H2,1-5H3/b14-12-,28-26-/t41-,42?/m1/s1.

What are the key properties of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate?

1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate has a molecular weight of 816.15 g/mol, XLogP of 10.82, 40 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphinate is sourced from PubChem (CID 172750303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).