(4-chlorophenyl)methyl-dimethyl-octylazanium chloride

C17H29Cl2N — CID 23275562

IUPAC(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
SMILESCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C17H29ClN.ClH/c1-4-5-6-7-8-9-14-19(2,3)15-16-10-12-17(18)13-11-16;/h10-13H,4-9,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyFHOKYEADYSJDRE-UHFFFAOYSA-M
MW318.33 g/mol
LogP2.28
Rot. Bonds9

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

(4-chlorophenyl)methyl-dimethyl-octylazanium chloride (PubChem CID 23275562) has the molecular formula C17H29Cl2N and a molecular weight of 318.33 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-dimethyl-octylazanium chloride.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
PubChem CID23275562
Molecular FormulaC17H29Cl2N
Molecular Weight318.33 g/mol
Exact Mass317.17
IUPAC Name(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
SMILESCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C17H29ClN.ClH/c1-4-5-6-7-8-9-14-19(2,3)15-16-10-12-17(18)13-11-16;/h10-13H,4-9,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyFHOKYEADYSJDRE-UHFFFAOYSA-M
XLogP2.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.28
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'}

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Related Compounds

(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride
CID 71351781
(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-octylazanium chloride?
The IUPAC name of (4-chlorophenyl)methyl-dimethyl-octylazanium chloride (CID 23275562) is (4-chlorophenyl)methyl-dimethyl-octylazanium chloride.
What is the SMILES notation for (4-chlorophenyl)methyl-dimethyl-octylazanium chloride?
The canonical SMILES for (4-chlorophenyl)methyl-dimethyl-octylazanium chloride is CCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1.[Cl-].
What is the InChIKey of (4-chlorophenyl)methyl-dimethyl-octylazanium chloride?
The InChIKey is FHOKYEADYSJDRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H29ClN.ClH/c1-4-5-6-7-8-9-14-19(2,3)15-16-10-12-17(18)13-11-16;/h10-13H,4-9,14-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4-chlorophenyl)methyl-dimethyl-octylazanium chloride?
(4-chlorophenyl)methyl-dimethyl-octylazanium chloride has a molecular weight of 318.33 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-dimethyl-octylazanium chloride is sourced from PubChem (CID 23275562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).