3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium

C36H71NO8P+ — CID 152751290

About 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium

3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium (PubChem CID 152751290) has the molecular formula C36H71NO8P+ and a molecular weight of 676.94 g/mol. Its IUPAC name is 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium
• PubChem CID: 152751290
• Molecular Formula: C36H71NO8P+
• Molecular Weight: 676.94 g/mol
• Exact Mass: 676.49
• IUPAC Name: 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium
• SMILES: CCCCC/C=C\CCCC/C=C\CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)C(CCCCC)[N+](C)(C)CCC(O)O
• InChI: InChI=1S/C36H70NO8P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-36(41)44-31-33(38)32-45-46(42,43)34(27-25-8-6-2)37(3,4)30-29-35(39)40/h11-12,17-18,33-35,38-40H,5-10,13-16,19-32H2,1-4H3/p+1/b12-11-,18-17-/t33-,34?/m1/s1
• InChIKey: AQPCIJVTMMNERS-KYCXNPMESA-O
• XLogP: 8.15
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.94
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	4
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 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium?

The IUPAC name of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium (CID 152751290) is 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium.

What is the SMILES notation for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium?

The canonical SMILES for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium is CCCCC/C=C\CCCC/C=C\CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)C(CCCCC)[N+](C)(C)CCC(O)O.

What is the InChIKey of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium?

The InChIKey is AQPCIJVTMMNERS-KYCXNPMESA-O. The full InChI is InChI=1S/C36H70NO8P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-36(41)44-31-33(38)32-45-46(42,43)34(27-25-8-6-2)37(3,4)30-29-35(39)40/h11-12,17-18,33-35,38-40H,5-10,13-16,19-32H2,1-4H3/p+1/b12-11-,18-17-/t33-,34?/m1/s1.

What are the key properties of 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium?

3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium has a molecular weight of 676.94 g/mol, XLogP of 8.15, 32 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dihydroxypropyl-[1-[[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]hexyl]-dimethylazanium is sourced from PubChem (CID 152751290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).