dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride

C28H52ClN — CID 87759405

IUPACdimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(CCCCC)cc1.[Cl-]
InChIInChI=1S/C28H52N.ClH/c1-5-7-9-10-11-12-13-14-15-16-17-19-25-29(3,4)26-28-23-21-27(22-24-28)20-18-8-6-2;/h21-24H,5-20,25-26H2,1-4H3;1H/q+1;/p-1
InChIKeyLUYCKNNSDTVVKP-UHFFFAOYSA-M
MW438.18 g/mol
LogP5.70
Rot. Bonds19

About dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride

dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride (PubChem CID 87759405) has the molecular formula C28H52ClN and a molecular weight of 438.18 g/mol. Its IUPAC name is dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride.

Molecular Properties

Compound Namedimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
PubChem CID87759405
Molecular FormulaC28H52ClN
Molecular Weight438.18 g/mol
Exact Mass437.38
IUPAC Namedimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(CCCCC)cc1.[Cl-]
InChIInChI=1S/C28H52N.ClH/c1-5-7-9-10-11-12-13-14-15-16-17-19-25-29(3,4)26-28-23-21-27(22-24-28)20-18-8-6-2;/h21-24H,5-20,25-26H2,1-4H3;1H/q+1;/p-1
InChIKeyLUYCKNNSDTVVKP-UHFFFAOYSA-M
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.18
LogP ≤ 55.70
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

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
(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride
CID 71351781
(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
CID 23275562
benzyl-heptyl-dimethylazanium chloride
CID 23274918
dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium
CID 177402610
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
dimethyl-(pyridin-4-ylmethyl)-tetradecylazanium
CID 177386872
(4-chlorophenyl)methyl-dimethyl-octylazanium
CID 23275563
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride?
The IUPAC name of dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride (CID 87759405) is dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride.
What is the SMILES notation for dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride?
The canonical SMILES for dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride is CCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(CCCCC)cc1.[Cl-].
What is the InChIKey of dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride?
The InChIKey is LUYCKNNSDTVVKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H52N.ClH/c1-5-7-9-10-11-12-13-14-15-16-17-19-25-29(3,4)26-28-23-21-27(22-24-28)20-18-8-6-2;/h21-24H,5-20,25-26H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride?
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride has a molecular weight of 438.18 g/mol, XLogP of 5.70, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride is sourced from PubChem (CID 87759405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).