2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium

C39H80NO+ — CID 59032277

IUPAC2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H80NO/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-40(4,37-38-41)39(3)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,39,41H,5-18,20,22-38H2,1-4H3/q+1/b21-19-
InChIKeyJRNYLTUSLKJAGJ-VZCXRCSSSA-N
MW579.08 g/mol
LogP12.72
Rot. Bonds34

About 2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium

2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium (PubChem CID 59032277) has the molecular formula C39H80NO+ and a molecular weight of 579.08 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium
PubChem CID59032277
Molecular FormulaC39H80NO+
Molecular Weight579.08 g/mol
Exact Mass578.62
IUPAC Name2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)C(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H80NO/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-40(4,37-38-41)39(3)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,39,41H,5-18,20,22-38H2,1-4H3/q+1/b21-19-
InChIKeyJRNYLTUSLKJAGJ-VZCXRCSSSA-N
XLogP12.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.08
LogP ≤ 512.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium 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 2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium?
The IUPAC name of 2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium (CID 59032277) is 2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium?
The canonical SMILES for 2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium is CCCCCCCC/C=C\CCCCCCCC[N+](C)(CCO)C(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium?
The InChIKey is JRNYLTUSLKJAGJ-VZCXRCSSSA-N. The full InChI is InChI=1S/C39H80NO/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-40(4,37-38-41)39(3)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,39,41H,5-18,20,22-38H2,1-4H3/q+1/b21-19-.
What are the key properties of 2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium?
2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium has a molecular weight of 579.08 g/mol, XLogP of 12.72, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-octadecan-2-yl-[(Z)-octadec-9-enyl]azanium is sourced from PubChem (CID 59032277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).