1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate

C33H66NO7P — CID 172773698

About 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate

1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate (PubChem CID 172773698) has the molecular formula C33H66NO7P and a molecular weight of 619.87 g/mol. Its IUPAC name is 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate.

Molecular Properties

• Compound Name: 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate
• PubChem CID: 172773698
• Molecular Formula: C33H66NO7P
• Molecular Weight: 619.87 g/mol
• Exact Mass: 619.46
• IUPAC Name: 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate
• SMILES: CCCCC/C=C\CCCC/C=C\CCCCCCCCCOC[C@@H](O)COP(=O)([O-])C(CC)[N+](C)(C)CCC(O)O
• InChI: InChI=1S/C33H66NO7P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-40-29-31(35)30-41-42(38,39)32(6-2)34(3,4)27-26-33(36)37/h10-11,16-17,31-33,35-37H,5-9,12-15,18-30H2,1-4H3/b11-10-,17-16-/t31-,32?/m1/s1
• InChIKey: NHMKZUKPWWDLDT-ZSMAKJLPSA-N
• XLogP: 6.82
• TPSA: 119.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.87
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate?

The IUPAC name of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate (CID 172773698) is 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate.

What is the SMILES notation for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate?

The canonical SMILES for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate is CCCCC/C=C\CCCC/C=C\CCCCCCCCCOC[C@@H](O)COP(=O)([O-])C(CC)[N+](C)(C)CCC(O)O.

What is the InChIKey of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate?

The InChIKey is NHMKZUKPWWDLDT-ZSMAKJLPSA-N. The full InChI is InChI=1S/C33H66NO7P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28-40-29-31(35)30-41-42(38,39)32(6-2)34(3,4)27-26-33(36)37/h10-11,16-17,31-33,35-37H,5-9,12-15,18-30H2,1-4H3/b11-10-,17-16-/t31-,32?/m1/s1.

What are the key properties of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate?

1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate has a molecular weight of 619.87 g/mol, XLogP of 6.82, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate is sourced from PubChem (CID 172773698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).