1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium

C30H63NO5P+ — CID 172707943

About 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium

1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium (PubChem CID 172707943) has the molecular formula C30H63NO5P+ and a molecular weight of 548.81 g/mol. Its IUPAC name is 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium.

Molecular Properties

• Compound Name: 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium
• PubChem CID: 172707943
• Molecular Formula: C30H63NO5P+
• Molecular Weight: 548.81 g/mol
• Exact Mass: 548.44
• IUPAC Name: 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCCCOC[C@H](COP(=O)(O)C(CCC)[N+](C)(C)C)OC
• InChI: InChI=1S/C30H62NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-35-27-29(34-6)28-36-37(32,33)30(25-8-2)31(3,4)5/h15-16,29-30H,7-14,17-28H2,1-6H3/p+1/b16-15-/t29-,30?/m1/s1
• InChIKey: DVVFNOOIKRHXJN-DDDHTDRZSA-O
• XLogP: 8.48
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 27
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.81
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium?

The IUPAC name of 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium (CID 172707943) is 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium.

What is the SMILES notation for 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium?

The canonical SMILES for 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCOC[C@H](COP(=O)(O)C(CCC)[N+](C)(C)C)OC.

What is the InChIKey of 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium?

The InChIKey is DVVFNOOIKRHXJN-DDDHTDRZSA-O. The full InChI is InChI=1S/C30H62NO5P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-35-27-29(34-6)28-36-37(32,33)30(25-8-2)31(3,4)5/h15-16,29-30H,7-14,17-28H2,1-6H3/p+1/b16-15-/t29-,30?/m1/s1.

What are the key properties of 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium?

1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium has a molecular weight of 548.81 g/mol, XLogP of 8.48, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-nonadec-10-enoxy]propoxy]phosphoryl]butyl-trimethylazanium is sourced from PubChem (CID 172707943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).