1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate

C44H86NO9P — CID 172730700

About 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate

1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate (PubChem CID 172730700) has the molecular formula C44H86NO9P and a molecular weight of 804.14 g/mol. Its IUPAC name is 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate.

Molecular Properties

• Compound Name: 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate
• PubChem CID: 172730700
• Molecular Formula: C44H86NO9P
• Molecular Weight: 804.14 g/mol
• Exact Mass: 803.60
• IUPAC Name: 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate
• SMILES: CCCCCCCCC/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])C(C)[N+](C)(C)CCC(O)O
• InChI: InChI=1S/C44H86NO9P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-43(48)52-38-41(39-53-55(50,51)40(3)45(4,5)37-36-42(46)47)54-44(49)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h25,27,40-42,46-47H,6-24,26,28-39H2,1-5H3/b27-25-/t40?,41-/m1/s1
• InChIKey: HTGDINMARAZEAU-WCZAHIGTSA-N
• XLogP: 10.65
• TPSA: 142.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.14
LogP ≤ 5	10.65
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]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate?

The IUPAC name of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate (CID 172730700) is 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate.

What is the SMILES notation for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate?

The canonical SMILES for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate is CCCCCCCCC/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])C(C)[N+](C)(C)CCC(O)O.

What is the InChIKey of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate?

The InChIKey is HTGDINMARAZEAU-WCZAHIGTSA-N. The full InChI is InChI=1S/C44H86NO9P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-43(48)52-38-41(39-53-55(50,51)40(3)45(4,5)37-36-42(46)47)54-44(49)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h25,27,40-42,46-47H,6-24,26,28-39H2,1-5H3/b27-25-/t40?,41-/m1/s1.

What are the key properties of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate?

1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate has a molecular weight of 804.14 g/mol, XLogP of 10.65, 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]ethyl-[(2R)-2-[(Z)-hexadec-6-enoyl]oxy-3-octadecanoyloxypropoxy]phosphinate is sourced from PubChem (CID 172730700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).