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

C42H84NO2+ — CID 6913074

IUPAC2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H84NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyRYOFERRMXDATKG-YEUCEMRASA-N
MW635.14 g/mol
LogP13.17
Rot. Bonds37

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

2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium (PubChem CID 6913074) has the molecular formula C42H84NO2+ and a molecular weight of 635.14 g/mol. Its IUPAC name is 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium.

Molecular Properties

Compound Name2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium
PubChem CID6913074
Molecular FormulaC42H84NO2+
Molecular Weight635.14 g/mol
Exact Mass634.65
IUPAC Name2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H84NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyRYOFERRMXDATKG-YEUCEMRASA-N
XLogP13.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.14
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-enoxy]propyl-trimethylazanium?
The IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium (CID 6913074) is 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium.
What is the SMILES notation for 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium?
The canonical SMILES for 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium?
The InChIKey is RYOFERRMXDATKG-YEUCEMRASA-N. The full InChI is InChI=1S/C42H84NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-.
What are the key properties of 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium?
2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium has a molecular weight of 635.14 g/mol, XLogP of 13.17, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium is sourced from PubChem (CID 6913074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).