[2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H86NO6P — CID 6438964

IUPAC[2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86NO6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-37-46-40-42(41-49-50(44,45)48-39-36-43(3,4)5)47-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-
InChIKeyANXOEXJTURWMGW-XDOYNYLZSA-N
MW732.12 g/mol
LogP12.11
Rot. Bonds41

About [2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 6438964) has the molecular formula C42H86NO6P and a molecular weight of 732.12 g/mol. Its IUPAC name is [2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID6438964
Molecular FormulaC42H86NO6P
Molecular Weight732.12 g/mol
Exact Mass731.62
IUPAC Name[2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86NO6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-37-46-40-42(41-49-50(44,45)48-39-36-43(3,4)5)47-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-
InChIKeyANXOEXJTURWMGW-XDOYNYLZSA-N
XLogP12.11
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.12
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 6438964) is [2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ANXOEXJTURWMGW-XDOYNYLZSA-N. The full InChI is InChI=1S/C42H86NO6P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-37-46-40-42(41-49-50(44,45)48-39-36-43(3,4)5)47-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-.
What are the key properties of [2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 732.12 g/mol, XLogP of 12.11, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 6438964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).