14-(2-methylphenyl)tetradecyl-dipropylazanium chloride

C27H50ClN — CID 70622329

IUPAC14-(2-methylphenyl)tetradecyl-dipropylazanium chloride
SMILESCCC[NH+](CCC)CCCCCCCCCCCCCCc1ccccc1C.[Cl-]
InChIInChI=1S/C27H49N.ClH/c1-4-23-28(24-5-2)25-19-15-13-11-9-7-6-8-10-12-14-16-21-27-22-18-17-20-26(27)3;/h17-18,20,22H,4-16,19,21,23-25H2,1-3H3;1H
InChIKeyMIFLOPRLJHQWGW-UHFFFAOYSA-N
MW424.16 g/mol
LogP3.93
Rot. Bonds19

About 14-(2-methylphenyl)tetradecyl-dipropylazanium chloride

14-(2-methylphenyl)tetradecyl-dipropylazanium chloride (PubChem CID 70622329) has the molecular formula C27H50ClN and a molecular weight of 424.16 g/mol. Its IUPAC name is 14-(2-methylphenyl)tetradecyl-dipropylazanium chloride.

Molecular Properties

Compound Name14-(2-methylphenyl)tetradecyl-dipropylazanium chloride
PubChem CID70622329
Molecular FormulaC27H50ClN
Molecular Weight424.16 g/mol
Exact Mass423.36
IUPAC Name14-(2-methylphenyl)tetradecyl-dipropylazanium chloride
SMILESCCC[NH+](CCC)CCCCCCCCCCCCCCc1ccccc1C.[Cl-]
InChIInChI=1S/C27H49N.ClH/c1-4-23-28(24-5-2)25-19-15-13-11-9-7-6-8-10-12-14-16-21-27-22-18-17-20-26(27)3;/h17-18,20,22H,4-16,19,21,23-25H2,1-3H3;1H
InChIKeyMIFLOPRLJHQWGW-UHFFFAOYSA-N
XLogP3.93
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.16
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 14-(2-methylphenyl)tetradecyl-dipropylazanium 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 14-(2-methylphenyl)tetradecyl-dipropylazanium chloride?
The IUPAC name of 14-(2-methylphenyl)tetradecyl-dipropylazanium chloride (CID 70622329) is 14-(2-methylphenyl)tetradecyl-dipropylazanium chloride.
What is the SMILES notation for 14-(2-methylphenyl)tetradecyl-dipropylazanium chloride?
The canonical SMILES for 14-(2-methylphenyl)tetradecyl-dipropylazanium chloride is CCC[NH+](CCC)CCCCCCCCCCCCCCc1ccccc1C.[Cl-].
What is the InChIKey of 14-(2-methylphenyl)tetradecyl-dipropylazanium chloride?
The InChIKey is MIFLOPRLJHQWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N.ClH/c1-4-23-28(24-5-2)25-19-15-13-11-9-7-6-8-10-12-14-16-21-27-22-18-17-20-26(27)3;/h17-18,20,22H,4-16,19,21,23-25H2,1-3H3;1H.
What are the key properties of 14-(2-methylphenyl)tetradecyl-dipropylazanium chloride?
14-(2-methylphenyl)tetradecyl-dipropylazanium chloride has a molecular weight of 424.16 g/mol, XLogP of 3.93, 19 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-methylphenyl)tetradecyl-dipropylazanium chloride is sourced from PubChem (CID 70622329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).