3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride

C22H22ClN3 — CID 69382353

IUPAC3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride
SMILESCCc1cc2ccccc2nc1Nc1cc[n+](CC)c2ccccc12.[Cl-]
InChIInChI=1S/C22H21N3.ClH/c1-3-16-15-17-9-5-7-11-19(17)23-22(16)24-20-13-14-25(4-2)21-12-8-6-10-18(20)21;/h5-15H,3-4H2,1-2H3;1H
InChIKeyDDORWSFESXYJKN-UHFFFAOYSA-N
MW363.89 g/mol
LogP2.01
Rot. Bonds4

About 3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride

3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride (PubChem CID 69382353) has the molecular formula C22H22ClN3 and a molecular weight of 363.89 g/mol. Its IUPAC name is 3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride.

Molecular Properties

Compound Name3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride
PubChem CID69382353
Molecular FormulaC22H22ClN3
Molecular Weight363.89 g/mol
Exact Mass363.15
IUPAC Name3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride
SMILESCCc1cc2ccccc2nc1Nc1cc[n+](CC)c2ccccc12.[Cl-]
InChIInChI=1S/C22H21N3.ClH/c1-3-16-15-17-9-5-7-11-19(17)23-22(16)24-20-13-14-25(4-2)21-12-8-6-10-18(20)21;/h5-15H,3-4H2,1-2H3;1H
InChIKeyDDORWSFESXYJKN-UHFFFAOYSA-N
XLogP2.01
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride 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 3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride?
The IUPAC name of 3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride (CID 69382353) is 3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride.
What is the SMILES notation for 3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride?
The canonical SMILES for 3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride is CCc1cc2ccccc2nc1Nc1cc[n+](CC)c2ccccc12.[Cl-].
What is the InChIKey of 3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride?
The InChIKey is DDORWSFESXYJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3.ClH/c1-3-16-15-17-9-5-7-11-19(17)23-22(16)24-20-13-14-25(4-2)21-12-8-6-10-18(20)21;/h5-15H,3-4H2,1-2H3;1H.
What are the key properties of 3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride?
3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride has a molecular weight of 363.89 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(1-ethylquinolin-1-ium-4-yl)quinolin-2-amine chloride is sourced from PubChem (CID 69382353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).