1,1-bis(octadec-9-enoxy)propyl-trimethylazanium

C42H84NO2+ — CID 54541623

IUPAC1,1-bis(octadec-9-enoxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOC(CC)(OCCCCCCCCC=CCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C42H84NO2/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-42(9-3,43(4,5)6)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25H,7-21,26-41H2,1-6H3/q+1
InChIKeyZDPIPDDEEXSWKC-UHFFFAOYSA-N
MW635.14 g/mol
LogP13.86
Rot. Bonds36

About 1,1-bis(octadec-9-enoxy)propyl-trimethylazanium

1,1-bis(octadec-9-enoxy)propyl-trimethylazanium (PubChem CID 54541623) has the molecular formula C42H84NO2+ and a molecular weight of 635.14 g/mol. Its IUPAC name is 1,1-bis(octadec-9-enoxy)propyl-trimethylazanium.

Molecular Properties

Compound Name1,1-bis(octadec-9-enoxy)propyl-trimethylazanium
PubChem CID54541623
Molecular FormulaC42H84NO2+
Molecular Weight635.14 g/mol
Exact Mass634.65
IUPAC Name1,1-bis(octadec-9-enoxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOC(CC)(OCCCCCCCCC=CCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C42H84NO2/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-42(9-3,43(4,5)6)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25H,7-21,26-41H2,1-6H3/q+1
InChIKeyZDPIPDDEEXSWKC-UHFFFAOYSA-N
XLogP13.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.14
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1,1-bis(octadec-9-enoxy)propyl-trimethylazanium?
The IUPAC name of 1,1-bis(octadec-9-enoxy)propyl-trimethylazanium (CID 54541623) is 1,1-bis(octadec-9-enoxy)propyl-trimethylazanium.
What is the SMILES notation for 1,1-bis(octadec-9-enoxy)propyl-trimethylazanium?
The canonical SMILES for 1,1-bis(octadec-9-enoxy)propyl-trimethylazanium is CCCCCCCCC=CCCCCCCCCOC(CC)(OCCCCCCCCC=CCCCCCCCC)[N+](C)(C)C.
What is the InChIKey of 1,1-bis(octadec-9-enoxy)propyl-trimethylazanium?
The InChIKey is ZDPIPDDEEXSWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84NO2/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-42(9-3,43(4,5)6)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25H,7-21,26-41H2,1-6H3/q+1.
What are the key properties of 1,1-bis(octadec-9-enoxy)propyl-trimethylazanium?
1,1-bis(octadec-9-enoxy)propyl-trimethylazanium has a molecular weight of 635.14 g/mol, XLogP of 13.86, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(octadec-9-enoxy)propyl-trimethylazanium is sourced from PubChem (CID 54541623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).