3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium

C42H80NO4+ — CID 54450139

IUPAC3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(44)46-42(38-39-43(3,4)5)47-41(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-39H2,1-5H3/q+1
InChIKeyWUJOMARYLPXWEX-UHFFFAOYSA-N
MW663.11 g/mol
LogP12.57
Rot. Bonds35

About 3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium

3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium (PubChem CID 54450139) has the molecular formula C42H80NO4+ and a molecular weight of 663.11 g/mol. Its IUPAC name is 3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium.

Molecular Properties

Compound Name3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium
PubChem CID54450139
Molecular FormulaC42H80NO4+
Molecular Weight663.11 g/mol
Exact Mass662.61
IUPAC Name3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(44)46-42(38-39-43(3,4)5)47-41(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-39H2,1-5H3/q+1
InChIKeyWUJOMARYLPXWEX-UHFFFAOYSA-N
XLogP12.57
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 ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium?
The IUPAC name of 3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium (CID 54450139) is 3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium.
What is the SMILES notation for 3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium?
The canonical SMILES for 3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium is CCCCCCCCC=CCCCCCCCC(=O)OC(CC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium?
The InChIKey is WUJOMARYLPXWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(44)46-42(38-39-43(3,4)5)47-41(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-39H2,1-5H3/q+1.
What are the key properties of 3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium?
3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium has a molecular weight of 663.11 g/mol, XLogP of 12.57, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(octadec-9-enoyloxy)propyl-trimethylazanium is sourced from PubChem (CID 54450139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).