[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H82NO6P — CID 131801663

IUPAC[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCC/C=C\O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C42H82NO6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-47-42(41-49-50(44,45)48-39-36-43(3,4)5)40-46-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,34-35,37-38,42H,6-19,21,23-33,36,39-41H2,1-5H3/b22-20-,37-34-,38-35-/t42-/m1/s1
InChIKeyXNZRITUHRJESOL-BCZCSWKFSA-N
MW728.09 g/mol
LogP12.36
Rot. Bonds39

About [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 131801663) has the molecular formula C42H82NO6P and a molecular weight of 728.09 g/mol. Its IUPAC name is [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID131801663
Molecular FormulaC42H82NO6P
Molecular Weight728.09 g/mol
Exact Mass727.59
IUPAC Name[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCC/C=C\O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C42H82NO6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-47-42(41-49-50(44,45)48-39-36-43(3,4)5)40-46-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,34-35,37-38,42H,6-19,21,23-33,36,39-41H2,1-5H3/b22-20-,37-34-,38-35-/t42-/m1/s1
InChIKeyXNZRITUHRJESOL-BCZCSWKFSA-N
XLogP12.36
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.09
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 131801663) is [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCC/C=C\O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is XNZRITUHRJESOL-BCZCSWKFSA-N. The full InChI is InChI=1S/C42H82NO6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-47-42(41-49-50(44,45)48-39-36-43(3,4)5)40-46-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,34-35,37-38,42H,6-19,21,23-33,36,39-41H2,1-5H3/b22-20-,37-34-,38-35-/t42-/m1/s1.
What are the key properties of [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 728.09 g/mol, XLogP of 12.36, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 131801663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).