(2-chlorophenyl)methyl-dodecyl-dimethylazanium

C21H37ClN+ — CID 23276494

IUPAC(2-chlorophenyl)methyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1Cl
InChIInChI=1S/C21H37ClN/c1-4-5-6-7-8-9-10-11-12-15-18-23(2,3)19-20-16-13-14-17-21(20)22/h13-14,16-17H,4-12,15,18-19H2,1-3H3/q+1
InChIKeyISXSQADCTUGCQV-UHFFFAOYSA-N
MW338.99 g/mol
LogP6.84
Rot. Bonds13

About (2-chlorophenyl)methyl-dodecyl-dimethylazanium

(2-chlorophenyl)methyl-dodecyl-dimethylazanium (PubChem CID 23276494) has the molecular formula C21H37ClN+ and a molecular weight of 338.99 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-dodecyl-dimethylazanium
PubChem CID23276494
Molecular FormulaC21H37ClN+
Molecular Weight338.99 g/mol
Exact Mass338.26
IUPAC Name(2-chlorophenyl)methyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1Cl
InChIInChI=1S/C21H37ClN/c1-4-5-6-7-8-9-10-11-12-15-18-23(2,3)19-20-16-13-14-17-21(20)22/h13-14,16-17H,4-12,15,18-19H2,1-3H3/q+1
InChIKeyISXSQADCTUGCQV-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.99
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2-chlorophenyl)methyl-dodecyl-dimethylazanium with MolForge

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

Launch Full Analysis

Related Compounds

Benzalkonium Chloride
CID 3014024
Benzododecinium Chloride
CID 8753
Benzylhexadecyldimethylammonium chloride
CID 31202
Benzyldimethylstearylammonium chloride
CID 31204
Benzyldimethyltetradecylammonium chloride
CID 8755
Benzododecinium Bromide
CID 23705
Clobenzorex
CID 735998
N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine
CID 71675
Myristalkonium ion
CID 8756
Cetalkonium
CID 31203
C8-18-Alkydimethylbenzyl ammonium chlorides
CID 13762
Benzyldimethyloctylammonium chloride
CID 13740

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-dodecyl-dimethylazanium?
The IUPAC name of (2-chlorophenyl)methyl-dodecyl-dimethylazanium (CID 23276494) is (2-chlorophenyl)methyl-dodecyl-dimethylazanium.
What is the SMILES notation for (2-chlorophenyl)methyl-dodecyl-dimethylazanium?
The canonical SMILES for (2-chlorophenyl)methyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl-dodecyl-dimethylazanium?
The InChIKey is ISXSQADCTUGCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClN/c1-4-5-6-7-8-9-10-11-12-15-18-23(2,3)19-20-16-13-14-17-21(20)22/h13-14,16-17H,4-12,15,18-19H2,1-3H3/q+1.
What are the key properties of (2-chlorophenyl)methyl-dodecyl-dimethylazanium?
(2-chlorophenyl)methyl-dodecyl-dimethylazanium has a molecular weight of 338.99 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-dodecyl-dimethylazanium is sourced from PubChem (CID 23276494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).