3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium

C45H87NO9P+ — CID 152762322

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

3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium (PubChem CID 152762322) has the molecular formula C45H87NO9P+ and a molecular weight of 817.16 g/mol. Its IUPAC name is 3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium
• PubChem CID: 152762322
• Molecular Formula: C45H87NO9P+
• Molecular Weight: 817.16 g/mol
• Exact Mass: 816.61
• IUPAC Name: 3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium
• 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/p+1/b14-12-,28-26-/t41-,42?/m1/s1
• InChIKey: KGWSNNGKCJJJEM-SLWZDWQNSA-O
• XLogP: 11.45
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.16
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium?

The IUPAC name of 3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium (CID 152762322) is 3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium.

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

The canonical SMILES for 3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium 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 3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium?

The InChIKey is KGWSNNGKCJJJEM-SLWZDWQNSA-O. 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/p+1/b14-12-,28-26-/t41-,42?/m1/s1.

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

3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium has a molecular weight of 817.16 g/mol, XLogP of 11.45, 40 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dihydroxypropyl-[1-[[(2R)-2-[(6Z,12Z)-hexadeca-6,12-dienoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium is sourced from PubChem (CID 152762322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).