2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium

C15H16N4O3S — CID 90275836

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C)c[n+]([O-])c2n1C
InChIInChI=1S/C15H16N4O3S/c1-4-23(21,22)12-6-5-7-16-13(12)14-17-11-8-10(2)9-19(20)15(11)18(14)3/h5-9H,4H2,1-3H3
InChIKeyNYOUUAAPPKIPGC-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.37
Rot. Bonds3

About 2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium

2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium (PubChem CID 90275836) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium
PubChem CID90275836
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C)c[n+]([O-])c2n1C
InChIInChI=1S/C15H16N4O3S/c1-4-23(21,22)12-6-5-7-16-13(12)14-17-11-8-10(2)9-19(20)15(11)18(14)3/h5-9H,4H2,1-3H3
InChIKeyNYOUUAAPPKIPGC-UHFFFAOYSA-N
XLogP1.37
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium (CID 90275836) is 2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium is CCS(=O)(=O)c1cccnc1-c1nc2cc(C)c[n+]([O-])c2n1C.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium?
The InChIKey is NYOUUAAPPKIPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-4-23(21,22)12-6-5-7-16-13(12)14-17-11-8-10(2)9-19(20)15(11)18(14)3/h5-9H,4H2,1-3H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium?
2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium has a molecular weight of 332.39 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-3,6-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium is sourced from PubChem (CID 90275836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).