5-(4-chlorophenyl)pentan-2-yl-trimethylazanium

C14H23ClN+ — CID 12951709

IUPAC5-(4-chlorophenyl)pentan-2-yl-trimethylazanium
SMILESCC(CCCc1ccc(Cl)cc1)[N+](C)(C)C
InChIInChI=1S/C14H23ClN/c1-12(16(2,3)4)6-5-7-13-8-10-14(15)11-9-13/h8-12H,5-7H2,1-4H3/q+1
InChIKeyXJOSJRHHIGPQKF-UHFFFAOYSA-N
MW240.80 g/mol
LogP3.76
Rot. Bonds5

About 5-(4-chlorophenyl)pentan-2-yl-trimethylazanium

5-(4-chlorophenyl)pentan-2-yl-trimethylazanium (PubChem CID 12951709) has the molecular formula C14H23ClN+ and a molecular weight of 240.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)pentan-2-yl-trimethylazanium.

Molecular Properties

Compound Name5-(4-chlorophenyl)pentan-2-yl-trimethylazanium
PubChem CID12951709
Molecular FormulaC14H23ClN+
Molecular Weight240.80 g/mol
Exact Mass240.15
IUPAC Name5-(4-chlorophenyl)pentan-2-yl-trimethylazanium
SMILESCC(CCCc1ccc(Cl)cc1)[N+](C)(C)C
InChIInChI=1S/C14H23ClN/c1-12(16(2,3)4)6-5-7-13-8-10-14(15)11-9-13/h8-12H,5-7H2,1-4H3/q+1
InChIKeyXJOSJRHHIGPQKF-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.80
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)pentan-2-yl-trimethylazanium?
The IUPAC name of 5-(4-chlorophenyl)pentan-2-yl-trimethylazanium (CID 12951709) is 5-(4-chlorophenyl)pentan-2-yl-trimethylazanium.
What is the SMILES notation for 5-(4-chlorophenyl)pentan-2-yl-trimethylazanium?
The canonical SMILES for 5-(4-chlorophenyl)pentan-2-yl-trimethylazanium is CC(CCCc1ccc(Cl)cc1)[N+](C)(C)C.
What is the InChIKey of 5-(4-chlorophenyl)pentan-2-yl-trimethylazanium?
The InChIKey is XJOSJRHHIGPQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN/c1-12(16(2,3)4)6-5-7-13-8-10-14(15)11-9-13/h8-12H,5-7H2,1-4H3/q+1.
What are the key properties of 5-(4-chlorophenyl)pentan-2-yl-trimethylazanium?
5-(4-chlorophenyl)pentan-2-yl-trimethylazanium has a molecular weight of 240.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)pentan-2-yl-trimethylazanium is sourced from PubChem (CID 12951709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).