2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium

C16H20ClN2+ — CID 7453143

IUPAC2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium
SMILESCc1cc(N2CCCCCC2)[nH+]c2cc(Cl)ccc12
InChIInChI=1S/C16H19ClN2/c1-12-10-16(19-8-4-2-3-5-9-19)18-15-11-13(17)6-7-14(12)15/h6-7,10-11H,2-5,8-9H2,1H3/p+1
InChIKeySPYJGTMBEXKIRC-UHFFFAOYSA-O
MW275.80 g/mol
LogP4.00
Rot. Bonds1

About 2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium

2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium (PubChem CID 7453143) has the molecular formula C16H20ClN2+ and a molecular weight of 275.80 g/mol. Its IUPAC name is 2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium.

Molecular Properties

Compound Name2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium
PubChem CID7453143
Molecular FormulaC16H20ClN2+
Molecular Weight275.80 g/mol
Exact Mass275.13
IUPAC Name2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium
SMILESCc1cc(N2CCCCCC2)[nH+]c2cc(Cl)ccc12
InChIInChI=1S/C16H19ClN2/c1-12-10-16(19-8-4-2-3-5-9-19)18-15-11-13(17)6-7-14(12)15/h6-7,10-11H,2-5,8-9H2,1H3/p+1
InChIKeySPYJGTMBEXKIRC-UHFFFAOYSA-O
XLogP4.00
TPSA17.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(azepan-1-yl)-7-chloro-4-methylquinolin-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 2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium?
The IUPAC name of 2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium (CID 7453143) is 2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium.
What is the SMILES notation for 2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium?
The canonical SMILES for 2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium is Cc1cc(N2CCCCCC2)[nH+]c2cc(Cl)ccc12.
What is the InChIKey of 2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium?
The InChIKey is SPYJGTMBEXKIRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19ClN2/c1-12-10-16(19-8-4-2-3-5-9-19)18-15-11-13(17)6-7-14(12)15/h6-7,10-11H,2-5,8-9H2,1H3/p+1.
What are the key properties of 2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium?
2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium has a molecular weight of 275.80 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-7-chloro-4-methylquinolin-1-ium is sourced from PubChem (CID 7453143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).