1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate

C34H70NO7P — CID 172714461

About 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate

1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate (PubChem CID 172714461) has the molecular formula C34H70NO7P and a molecular weight of 635.91 g/mol. Its IUPAC name is 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate.

Molecular Properties

• Compound Name: 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate
• PubChem CID: 172714461
• Molecular Formula: C34H70NO7P
• Molecular Weight: 635.91 g/mol
• Exact Mass: 635.49
• IUPAC Name: 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@H](COP(=O)([O-])C(CC)[N+](C)(C)CCC(O)O)OC
• InChI: InChI=1S/C34H70NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-41-30-32(40-5)31-42-43(38,39)33(7-2)35(3,4)28-27-34(36)37/h14-15,32-34,36-37H,6-13,16-31H2,1-5H3/b15-14-/t32-,33?/m1/s1
• InChIKey: FRFXYGKDSVTGIA-CQCPJWKBSA-N
• XLogP: 7.70
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.91
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
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-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate?

The IUPAC name of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate (CID 172714461) is 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate.

What is the SMILES notation for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate?

The canonical SMILES for 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate is CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@H](COP(=O)([O-])C(CC)[N+](C)(C)CCC(O)O)OC.

What is the InChIKey of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate?

The InChIKey is FRFXYGKDSVTGIA-CQCPJWKBSA-N. The full InChI is InChI=1S/C34H70NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-41-30-32(40-5)31-42-43(38,39)33(7-2)35(3,4)28-27-34(36)37/h14-15,32-34,36-37H,6-13,16-31H2,1-5H3/b15-14-/t32-,33?/m1/s1.

What are the key properties of 1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate?

1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate has a molecular weight of 635.91 g/mol, XLogP of 7.70, 32 rotatable bonds, 2 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-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate is sourced from PubChem (CID 172714461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).