(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride

C27H49Cl2N — CID 71351781

IUPAC(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C27H49ClN.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29(2,3)25-26-20-22-27(28)23-21-26;/h20-23H,4-19,24-25H2,1-3H3;1H/q+1;/p-1
InChIKeyWJPCQQKUAPIKMX-UHFFFAOYSA-M
MW458.60 g/mol
LogP6.18
Rot. Bonds19

About (4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride

(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride (PubChem CID 71351781) has the molecular formula C27H49Cl2N and a molecular weight of 458.60 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride
PubChem CID71351781
Molecular FormulaC27H49Cl2N
Molecular Weight458.60 g/mol
Exact Mass457.32
IUPAC Name(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C27H49ClN.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29(2,3)25-26-20-22-27(28)23-21-26;/h20-23H,4-19,24-25H2,1-3H3;1H/q+1;/p-1
InChIKeyWJPCQQKUAPIKMX-UHFFFAOYSA-M
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.18
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 (4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride 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

(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
CID 23275562
(4-chlorophenyl)methyl-dimethyl-octylazanium
CID 23275563
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
CID 87759405
benzyl-heptyl-dimethylazanium chloride
CID 23274918
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium
CID 177402610
dimethyl-(pyridin-4-ylmethyl)-tetradecylazanium
CID 177386872
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride?
The IUPAC name of (4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride (CID 71351781) is (4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride.
What is the SMILES notation for (4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride?
The canonical SMILES for (4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1.[Cl-].
What is the InChIKey of (4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride?
The InChIKey is WJPCQQKUAPIKMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H49ClN.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29(2,3)25-26-20-22-27(28)23-21-26;/h20-23H,4-19,24-25H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride?
(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride has a molecular weight of 458.60 g/mol, XLogP of 6.18, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride is sourced from PubChem (CID 71351781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).