2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline

C29H31N8+ — CID 15702115

IUPAC2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline
SMILESCCN1C(=CC=Cc2n(CC)c3nc4ccccc4nc3[n+]2CC)N(CC)c2nc3ccccc3nc21
InChIInChI=1S/C29H31N8/c1-5-34-24(35(6-2)27-26(34)30-20-14-9-10-15-21(20)31-27)18-13-19-25-36(7-3)28-29(37(25)8-4)33-23-17-12-11-16-22(23)32-28/h9-19H,5-8H2,1-4H3/q+1
InChIKeyBFDVZERJUHRTPK-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.08
Rot. Bonds6

About 2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline

2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline (PubChem CID 15702115) has the molecular formula C29H31N8+ and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline
PubChem CID15702115
Molecular FormulaC29H31N8+
Molecular Weight491.62 g/mol
Exact Mass491.27
IUPAC Name2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline
SMILESCCN1C(=CC=Cc2n(CC)c3nc4ccccc4nc3[n+]2CC)N(CC)c2nc3ccccc3nc21
InChIInChI=1S/C29H31N8/c1-5-34-24(35(6-2)27-26(34)30-20-14-9-10-15-21(20)31-27)18-13-19-25-36(7-3)28-29(37(25)8-4)33-23-17-12-11-16-22(23)32-28/h9-19H,5-8H2,1-4H3/q+1
InChIKeyBFDVZERJUHRTPK-UHFFFAOYSA-N
XLogP5.08
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline 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-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline?
The IUPAC name of 2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline (CID 15702115) is 2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline.
What is the SMILES notation for 2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline?
The canonical SMILES for 2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline is CCN1C(=CC=Cc2n(CC)c3nc4ccccc4nc3[n+]2CC)N(CC)c2nc3ccccc3nc21.
What is the InChIKey of 2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline?
The InChIKey is BFDVZERJUHRTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N8/c1-5-34-24(35(6-2)27-26(34)30-20-14-9-10-15-21(20)31-27)18-13-19-25-36(7-3)28-29(37(25)8-4)33-23-17-12-11-16-22(23)32-28/h9-19H,5-8H2,1-4H3/q+1.
What are the key properties of 2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline?
2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline has a molecular weight of 491.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-diethylimidazo[4,5-b]quinoxalin-3-ium-2-yl)prop-2-enylidene]-1,3-diethylimidazo[4,5-b]quinoxaline is sourced from PubChem (CID 15702115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).