(4-chlorophenyl)methyl-dodecyl-dimethylazanium

C21H37ClN+ — CID 23276496

IUPAC(4-chlorophenyl)methyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H37ClN/c1-4-5-6-7-8-9-10-11-12-13-18-23(2,3)19-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
InChIKeyWGASUFKPYMXLLL-UHFFFAOYSA-N
MW338.99 g/mol
LogP6.84
Rot. Bonds13

About (4-chlorophenyl)methyl-dodecyl-dimethylazanium

(4-chlorophenyl)methyl-dodecyl-dimethylazanium (PubChem CID 23276496) has the molecular formula C21H37ClN+ and a molecular weight of 338.99 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-dodecyl-dimethylazanium
PubChem CID23276496
Molecular FormulaC21H37ClN+
Molecular Weight338.99 g/mol
Exact Mass338.26
IUPAC Name(4-chlorophenyl)methyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H37ClN/c1-4-5-6-7-8-9-10-11-12-13-18-23(2,3)19-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
InChIKeyWGASUFKPYMXLLL-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'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-dodecyl-dimethylazanium?
The IUPAC name of (4-chlorophenyl)methyl-dodecyl-dimethylazanium (CID 23276496) is (4-chlorophenyl)methyl-dodecyl-dimethylazanium.
What is the SMILES notation for (4-chlorophenyl)methyl-dodecyl-dimethylazanium?
The canonical SMILES for (4-chlorophenyl)methyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl-dodecyl-dimethylazanium?
The InChIKey is WGASUFKPYMXLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37ClN/c1-4-5-6-7-8-9-10-11-12-13-18-23(2,3)19-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1.
What are the key properties of (4-chlorophenyl)methyl-dodecyl-dimethylazanium?
(4-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 (4-chlorophenyl)methyl-dodecyl-dimethylazanium is sourced from PubChem (CID 23276496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).