dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride

C18H38ClNO — CID 174437738

IUPACdodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CCC=CO.[Cl-]
InChIInChI=1S/C18H37NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18-20;/h15,18H,4-14,16-17H2,1-3H3;1H
InChIKeyZVLBEIZJPRUZFU-UHFFFAOYSA-N
MW319.96 g/mol
LogP2.45
Rot. Bonds14

About dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride

dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride (PubChem CID 174437738) has the molecular formula C18H38ClNO and a molecular weight of 319.96 g/mol. Its IUPAC name is dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride.

Molecular Properties

Compound Namedodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride
PubChem CID174437738
Molecular FormulaC18H38ClNO
Molecular Weight319.96 g/mol
Exact Mass319.26
IUPAC Namedodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CCC=CO.[Cl-]
InChIInChI=1S/C18H37NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18-20;/h15,18H,4-14,16-17H2,1-3H3;1H
InChIKeyZVLBEIZJPRUZFU-UHFFFAOYSA-N
XLogP2.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.96
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium 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 dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride?
The IUPAC name of dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride (CID 174437738) is dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride.
What is the SMILES notation for dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride?
The canonical SMILES for dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride is CCCCCCCCCCCC[N+](C)(C)CCC=CO.[Cl-].
What is the InChIKey of dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride?
The InChIKey is ZVLBEIZJPRUZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18-20;/h15,18H,4-14,16-17H2,1-3H3;1H.
What are the key properties of dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride?
dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride has a molecular weight of 319.96 g/mol, XLogP of 2.45, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium chloride is sourced from PubChem (CID 174437738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).