1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium

C36H75NO5P+ — CID 154430342

About 1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium

1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium (PubChem CID 154430342) has the molecular formula C36H75NO5P+ and a molecular weight of 632.97 g/mol. Its IUPAC name is 1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium
• PubChem CID: 154430342
• Molecular Formula: C36H75NO5P+
• Molecular Weight: 632.97 g/mol
• Exact Mass: 632.54
• IUPAC Name: 1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium
• SMILES: CCCCCCCCCCCC/C=C\CCCCCCCCCOC[C@H](COP(=O)(O)C(CC)[N+](C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C36H74NO5P/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-40-32-34(42-36(3,4)5)33-41-43(38,39)35(10-2)37(6,7)8/h21-22,34-35H,9-20,23-33H2,1-8H3/p+1/b22-21-/t34-,35?/m1/s1
• InChIKey: JVHYQIUGTRLEAQ-ZJDRPHEOSA-O
• XLogP: 10.82
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.97
LogP ≤ 5	10.82
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-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium?

The IUPAC name of 1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium (CID 154430342) is 1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium.

What is the SMILES notation for 1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium?

The canonical SMILES for 1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium is CCCCCCCCCCCC/C=C\CCCCCCCCCOC[C@H](COP(=O)(O)C(CC)[N+](C)(C)C)OC(C)(C)C.

What is the InChIKey of 1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium?

The InChIKey is JVHYQIUGTRLEAQ-ZJDRPHEOSA-O. The full InChI is InChI=1S/C36H74NO5P/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-40-32-34(42-36(3,4)5)33-41-43(38,39)35(10-2)37(6,7)8/h21-22,34-35H,9-20,23-33H2,1-8H3/p+1/b22-21-/t34-,35?/m1/s1.

What are the key properties of 1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium?

1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium has a molecular weight of 632.97 g/mol, XLogP of 10.82, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[hydroxy-[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-tricos-10-enoxy]propoxy]phosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 154430342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).