1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride

C19H27ClN4 — CID 19591786

IUPAC1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride
SMILESCCCCn1c(CC)[n+](CCCC)c2nc3ccccc3nc21.[Cl-]
InChIInChI=1S/C19H27N4.ClH/c1-4-7-13-22-17(6-3)23(14-8-5-2)19-18(22)20-15-11-9-10-12-16(15)21-19;/h9-12H,4-8,13-14H2,1-3H3;1H/q+1;/p-1
InChIKeyNHADEPZNAYJPRZ-UHFFFAOYSA-M
MW346.91 g/mol
LogP1.04
Rot. Bonds7

About 1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride

1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride (PubChem CID 19591786) has the molecular formula C19H27ClN4 and a molecular weight of 346.91 g/mol. Its IUPAC name is 1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride.

Molecular Properties

Compound Name1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride
PubChem CID19591786
Molecular FormulaC19H27ClN4
Molecular Weight346.91 g/mol
Exact Mass346.19
IUPAC Name1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride
SMILESCCCCn1c(CC)[n+](CCCC)c2nc3ccccc3nc21.[Cl-]
InChIInChI=1S/C19H27N4.ClH/c1-4-7-13-22-17(6-3)23(14-8-5-2)19-18(22)20-15-11-9-10-12-16(15)21-19;/h9-12H,4-8,13-14H2,1-3H3;1H/q+1;/p-1
InChIKeyNHADEPZNAYJPRZ-UHFFFAOYSA-M
XLogP1.04
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.91
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium 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 1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride?
The IUPAC name of 1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride (CID 19591786) is 1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride.
What is the SMILES notation for 1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride?
The canonical SMILES for 1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride is CCCCn1c(CC)[n+](CCCC)c2nc3ccccc3nc21.[Cl-].
What is the InChIKey of 1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride?
The InChIKey is NHADEPZNAYJPRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N4.ClH/c1-4-7-13-22-17(6-3)23(14-8-5-2)19-18(22)20-15-11-9-10-12-16(15)21-19;/h9-12H,4-8,13-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride?
1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride has a molecular weight of 346.91 g/mol, XLogP of 1.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-ethylimidazo[4,5-b]quinoxalin-3-ium chloride is sourced from PubChem (CID 19591786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).