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

C18H25N4+ — CID 22921452

IUPAC1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium
SMILESCCCCn1c(C)[n+](CCCC)c2nc3ccccc3nc21
InChIInChI=1S/C18H25N4/c1-4-6-12-21-14(3)22(13-7-5-2)18-17(21)19-15-10-8-9-11-16(15)20-18/h8-11H,4-7,12-13H2,1-3H3/q+1
InChIKeyVAXCPASSOJAJPQ-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.78
Rot. Bonds6

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

1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium (PubChem CID 22921452) has the molecular formula C18H25N4+ and a molecular weight of 297.43 g/mol. Its IUPAC name is 1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium.

Molecular Properties

Compound Name1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium
PubChem CID22921452
Molecular FormulaC18H25N4+
Molecular Weight297.43 g/mol
Exact Mass297.21
IUPAC Name1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium
SMILESCCCCn1c(C)[n+](CCCC)c2nc3ccccc3nc21
InChIInChI=1S/C18H25N4/c1-4-6-12-21-14(3)22(13-7-5-2)18-17(21)19-15-10-8-9-11-16(15)20-18/h8-11H,4-7,12-13H2,1-3H3/q+1
InChIKeyVAXCPASSOJAJPQ-UHFFFAOYSA-N
XLogP3.78
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium?
The IUPAC name of 1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium (CID 22921452) is 1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium.
What is the SMILES notation for 1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium?
The canonical SMILES for 1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium is CCCCn1c(C)[n+](CCCC)c2nc3ccccc3nc21.
What is the InChIKey of 1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium?
The InChIKey is VAXCPASSOJAJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N4/c1-4-6-12-21-14(3)22(13-7-5-2)18-17(21)19-15-10-8-9-11-16(15)20-18/h8-11H,4-7,12-13H2,1-3H3/q+1.
What are the key properties of 1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium?
1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium has a molecular weight of 297.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-methylimidazo[4,5-b]quinoxalin-3-ium is sourced from PubChem (CID 22921452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).