(2R)-2-(2,4-dimethylphenyl)azepan-1-ium

C14H22N+ — CID 7048308

IUPAC(2R)-2-(2,4-dimethylphenyl)azepan-1-ium
SMILESCc1ccc([C@H]2CCCCC[NH2+]2)c(C)c1
InChIInChI=1S/C14H21N/c1-11-7-8-13(12(2)10-11)14-6-4-3-5-9-15-14/h7-8,10,14-15H,3-6,9H2,1-2H3/p+1/t14-/m1/s1
InChIKeyJGZVFMUVNYTNOG-CQSZACIVSA-O
MW204.34 g/mol
LogP2.48
Rot. Bonds1

About (2R)-2-(2,4-dimethylphenyl)azepan-1-ium

(2R)-2-(2,4-dimethylphenyl)azepan-1-ium (PubChem CID 7048308) has the molecular formula C14H22N+ and a molecular weight of 204.34 g/mol. Its IUPAC name is (2R)-2-(2,4-dimethylphenyl)azepan-1-ium.

Molecular Properties

Compound Name(2R)-2-(2,4-dimethylphenyl)azepan-1-ium
PubChem CID7048308
Molecular FormulaC14H22N+
Molecular Weight204.34 g/mol
Exact Mass204.17
IUPAC Name(2R)-2-(2,4-dimethylphenyl)azepan-1-ium
SMILESCc1ccc([C@H]2CCCCC[NH2+]2)c(C)c1
InChIInChI=1S/C14H21N/c1-11-7-8-13(12(2)10-11)14-6-4-3-5-9-15-14/h7-8,10,14-15H,3-6,9H2,1-2H3/p+1/t14-/m1/s1
InChIKeyJGZVFMUVNYTNOG-CQSZACIVSA-O
XLogP2.48
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze (2R)-2-(2,4-dimethylphenyl)azepan-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-dimethylphenyl)azepan-1-ium?
The IUPAC name of (2R)-2-(2,4-dimethylphenyl)azepan-1-ium (CID 7048308) is (2R)-2-(2,4-dimethylphenyl)azepan-1-ium.
What is the SMILES notation for (2R)-2-(2,4-dimethylphenyl)azepan-1-ium?
The canonical SMILES for (2R)-2-(2,4-dimethylphenyl)azepan-1-ium is Cc1ccc([C@H]2CCCCC[NH2+]2)c(C)c1.
What is the InChIKey of (2R)-2-(2,4-dimethylphenyl)azepan-1-ium?
The InChIKey is JGZVFMUVNYTNOG-CQSZACIVSA-O. The full InChI is InChI=1S/C14H21N/c1-11-7-8-13(12(2)10-11)14-6-4-3-5-9-15-14/h7-8,10,14-15H,3-6,9H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-(2,4-dimethylphenyl)azepan-1-ium?
(2R)-2-(2,4-dimethylphenyl)azepan-1-ium has a molecular weight of 204.34 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-dimethylphenyl)azepan-1-ium is sourced from PubChem (CID 7048308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).