3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium

C29H57NO8P+ — CID 152751309

About 3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium

3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium (PubChem CID 152751309) has the molecular formula C29H57NO8P+ and a molecular weight of 578.75 g/mol. Its IUPAC name is 3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium
• PubChem CID: 152751309
• Molecular Formula: C29H57NO8P+
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.38
• IUPAC Name: 3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium
• SMILES: CCCCCC/C=C\CCCC/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)C(CC)[N+](C)(C)CCC(O)O
• InChI: InChI=1S/C29H56NO8P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(34)37-24-26(31)25-38-39(35,36)27(6-2)30(3,4)23-22-28(32)33/h11-12,17-18,26-28,31-33H,5-10,13-16,19-25H2,1-4H3/p+1/b12-11-,18-17-/t26-,27?/m1/s1
• InChIKey: KUPLFEKCKQQKPZ-TUEXDPRGSA-O
• XLogP: 5.42
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	5.42
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-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium?

The IUPAC name of 3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium (CID 152751309) is 3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium.

What is the SMILES notation for 3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium?

The canonical SMILES for 3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium is CCCCCC/C=C\CCCC/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)C(CC)[N+](C)(C)CCC(O)O.

What is the InChIKey of 3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium?

The InChIKey is KUPLFEKCKQQKPZ-TUEXDPRGSA-O. The full InChI is InChI=1S/C29H56NO8P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(34)37-24-26(31)25-38-39(35,36)27(6-2)30(3,4)23-22-28(32)33/h11-12,17-18,26-28,31-33H,5-10,13-16,19-25H2,1-4H3/p+1/b12-11-,18-17-/t26-,27?/m1/s1.

What are the key properties of 3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium?

3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium has a molecular weight of 578.75 g/mol, XLogP of 5.42, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dihydroxypropyl-[1-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,11Z)-octadeca-5,11-dienoyl]oxypropoxy]phosphoryl]propyl]-dimethylazanium is sourced from PubChem (CID 152751309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).