2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium

C42H80NO4+ — CID 6437371

IUPAC2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyKWVJHCQQUFDPLU-YEUCEMRASA-N
MW663.11 g/mol
LogP12.22
Rot. Bonds35

About 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium

2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium (PubChem CID 6437371) has the molecular formula C42H80NO4+ and a molecular weight of 663.11 g/mol. Its IUPAC name is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium.

Molecular Properties

Compound Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium
PubChem CID6437371
Molecular FormulaC42H80NO4+
Molecular Weight663.11 g/mol
Exact Mass662.61
IUPAC Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyKWVJHCQQUFDPLU-YEUCEMRASA-N
XLogP12.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium?
The IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium (CID 6437371) is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium.
What is the SMILES notation for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium?
The canonical SMILES for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium?
The InChIKey is KWVJHCQQUFDPLU-YEUCEMRASA-N. The full InChI is InChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1/b22-20-,23-21-.
What are the key properties of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium?
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium has a molecular weight of 663.11 g/mol, XLogP of 12.22, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium is sourced from PubChem (CID 6437371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).