3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride

C24H49ClN2O2 — CID 71587467

IUPAC3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C24H48N2O2.ClH/c1-5-6-7-14-18-23(27)19-15-12-10-8-9-11-13-16-20-24(28)25-21-17-22-26(2,3)4;/h12,15,23,27H,5-11,13-14,16-22H2,1-4H3;1H/b15-12-;/t23-;/m1./s1
InChIKeyYVTICVXXWPWLSX-XCECJLTFSA-N
MW433.12 g/mol
LogP2.21
Rot. Bonds19

About 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride

3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride (PubChem CID 71587467) has the molecular formula C24H49ClN2O2 and a molecular weight of 433.12 g/mol. Its IUPAC name is 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride
PubChem CID71587467
Molecular FormulaC24H49ClN2O2
Molecular Weight433.12 g/mol
Exact Mass432.35
IUPAC Name3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C24H48N2O2.ClH/c1-5-6-7-14-18-23(27)19-15-12-10-8-9-11-13-16-20-24(28)25-21-17-22-26(2,3)4;/h12,15,23,27H,5-11,13-14,16-22H2,1-4H3;1H/b15-12-;/t23-;/m1./s1
InChIKeyYVTICVXXWPWLSX-XCECJLTFSA-N
XLogP2.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.12
LogP ≤ 52.21
H-Bond Donors ≤ 52
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'}

Analyze 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride?
The IUPAC name of 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride (CID 71587467) is 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride.
What is the SMILES notation for 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride?
The canonical SMILES for 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride?
The InChIKey is YVTICVXXWPWLSX-XCECJLTFSA-N. The full InChI is InChI=1S/C24H48N2O2.ClH/c1-5-6-7-14-18-23(27)19-15-12-10-8-9-11-13-16-20-24(28)25-21-17-22-26(2,3)4;/h12,15,23,27H,5-11,13-14,16-22H2,1-4H3;1H/b15-12-;/t23-;/m1./s1.
What are the key properties of 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride?
3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride has a molecular weight of 433.12 g/mol, XLogP of 2.21, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium chloride is sourced from PubChem (CID 71587467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).