1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium

C17H19N3O — CID 72697557

IUPAC1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium
SMILESCCCCc1nc2c[n+]([O-])ccc2n1Cc1ccccc1
InChIInChI=1S/C17H19N3O/c1-2-3-9-17-18-15-13-19(21)11-10-16(15)20(17)12-14-7-5-4-6-8-14/h4-8,10-11,13H,2-3,9,12H2,1H3
InChIKeyQJZWMWJJAXKDQD-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.06
Rot. Bonds5

About 1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium

1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium (PubChem CID 72697557) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium.

Molecular Properties

Compound Name1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium
PubChem CID72697557
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium
SMILESCCCCc1nc2c[n+]([O-])ccc2n1Cc1ccccc1
InChIInChI=1S/C17H19N3O/c1-2-3-9-17-18-15-13-19(21)11-10-16(15)20(17)12-14-7-5-4-6-8-14/h4-8,10-11,13H,2-3,9,12H2,1H3
InChIKeyQJZWMWJJAXKDQD-UHFFFAOYSA-N
XLogP3.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium?
The IUPAC name of 1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium (CID 72697557) is 1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium.
What is the SMILES notation for 1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium?
The canonical SMILES for 1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium is CCCCc1nc2c[n+]([O-])ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium?
The InChIKey is QJZWMWJJAXKDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-3-9-17-18-15-13-19(21)11-10-16(15)20(17)12-14-7-5-4-6-8-14/h4-8,10-11,13H,2-3,9,12H2,1H3.
What are the key properties of 1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium?
1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium has a molecular weight of 281.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-butyl-5-oxidoimidazo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 72697557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).