4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate

C14H19N5O3S — CID 150032041

IUPAC4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate
SMILESCC(C)n1cnc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)c1
InChIInChI=1S/C14H19N5O3S/c1-11(2)19-9-13(15-10-19)23(21,22)16-14(20)18-7-5-12(6-8-18)17(3)4/h5-11H,1-4H3
InChIKeyDHLWNBOEJAGJRU-UHFFFAOYSA-N
MW337.41 g/mol
LogP-0.23
Rot. Bonds4

About 4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate

4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate (PubChem CID 150032041) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate.

Molecular Properties

Compound Name4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate
PubChem CID150032041
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Name4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate
SMILESCC(C)n1cnc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)c1
InChIInChI=1S/C14H19N5O3S/c1-11(2)19-9-13(15-10-19)23(21,22)16-14(20)18-7-5-12(6-8-18)17(3)4/h5-11H,1-4H3
InChIKeyDHLWNBOEJAGJRU-UHFFFAOYSA-N
XLogP-0.23
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate?
The IUPAC name of 4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate (CID 150032041) is 4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate.
What is the SMILES notation for 4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate?
The canonical SMILES for 4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate is CC(C)n1cnc(S(=O)(=O)N=C([O-])[n+]2ccc(N(C)C)cc2)c1.
What is the InChIKey of 4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate?
The InChIKey is DHLWNBOEJAGJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-11(2)19-9-13(15-10-19)23(21,22)16-14(20)18-7-5-12(6-8-18)17(3)4/h5-11H,1-4H3.
What are the key properties of 4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate?
4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate has a molecular weight of 337.41 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(1-propan-2-ylimidazol-4-yl)sulfonylpyridin-1-ium-1-carboximidate is sourced from PubChem (CID 150032041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).