(4-chlorophenyl)methyl-dimethyl-octylazanium

C17H29ClN+ — CID 23275563

IUPAC(4-chlorophenyl)methyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H29ClN/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/q+1
InChIKeyIDHYPIHTMDGPGC-UHFFFAOYSA-N
MW282.88 g/mol
LogP5.28
Rot. Bonds9

About (4-chlorophenyl)methyl-dimethyl-octylazanium

(4-chlorophenyl)methyl-dimethyl-octylazanium (PubChem CID 23275563) has the molecular formula C17H29ClN+ and a molecular weight of 282.88 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-dimethyl-octylazanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-dimethyl-octylazanium
PubChem CID23275563
Molecular FormulaC17H29ClN+
Molecular Weight282.88 g/mol
Exact Mass282.20
IUPAC Name(4-chlorophenyl)methyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H29ClN/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/q+1
InChIKeyIDHYPIHTMDGPGC-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.88
LogP ≤ 55.28
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 chloride
CID 23275562
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-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 173275100
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-dimethyl-octylazanium?
The IUPAC name of (4-chlorophenyl)methyl-dimethyl-octylazanium (CID 23275563) is (4-chlorophenyl)methyl-dimethyl-octylazanium.
What is the SMILES notation for (4-chlorophenyl)methyl-dimethyl-octylazanium?
The canonical SMILES for (4-chlorophenyl)methyl-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl-dimethyl-octylazanium?
The InChIKey is IDHYPIHTMDGPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN/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/q+1.
What are the key properties of (4-chlorophenyl)methyl-dimethyl-octylazanium?
(4-chlorophenyl)methyl-dimethyl-octylazanium has a molecular weight of 282.88 g/mol, XLogP of 5.28, 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 is sourced from PubChem (CID 23275563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).