3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium

C34H71NO7P+ — CID 152749904

About 3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium

3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium (PubChem CID 152749904) has the molecular formula C34H71NO7P+ and a molecular weight of 636.92 g/mol. Its IUPAC name is 3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium
• PubChem CID: 152749904
• Molecular Formula: C34H71NO7P+
• Molecular Weight: 636.92 g/mol
• Exact Mass: 636.50
• IUPAC Name: 3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium
• 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/p+1/b15-14-/t32-,33?/m1/s1
• InChIKey: FRFXYGKDSVTGIA-CQCPJWKBSA-O
• XLogP: 8.33
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.92
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium?

The IUPAC name of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium (CID 152749904) is 3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium.

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

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

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

The InChIKey is FRFXYGKDSVTGIA-CQCPJWKBSA-O. 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/p+1/b15-14-/t32-,33?/m1/s1.

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

3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium has a molecular weight of 636.92 g/mol, XLogP of 8.33, 32 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium is sourced from PubChem (CID 152749904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).