6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile

C16H16N3OS+ — CID 2325782

IUPAC6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(C)c(C(=O)C[n+]2ccc(C)cc2)cc1C#N
InChIInChI=1S/C16H16N3OS/c1-11-4-6-19(7-5-11)10-15(20)14-8-13(9-17)16(21-3)18-12(14)2/h4-8H,10H2,1-3H3/q+1
InChIKeyKTCAEDAGKMAFNF-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.46
Rot. Bonds4

About 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile

6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 2325782) has the molecular formula C16H16N3OS+ and a molecular weight of 298.39 g/mol. Its IUPAC name is 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID2325782
Molecular FormulaC16H16N3OS+
Molecular Weight298.39 g/mol
Exact Mass298.10
IUPAC Name6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(C)c(C(=O)C[n+]2ccc(C)cc2)cc1C#N
InChIInChI=1S/C16H16N3OS/c1-11-4-6-19(7-5-11)10-15(20)14-8-13(9-17)16(21-3)18-12(14)2/h4-8H,10H2,1-3H3/q+1
InChIKeyKTCAEDAGKMAFNF-UHFFFAOYSA-N
XLogP2.46
TPSA57.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile (CID 2325782) is 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile is CSc1nc(C)c(C(=O)C[n+]2ccc(C)cc2)cc1C#N.
What is the InChIKey of 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is KTCAEDAGKMAFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N3OS/c1-11-4-6-19(7-5-11)10-15(20)14-8-13(9-17)16(21-3)18-12(14)2/h4-8H,10H2,1-3H3/q+1.
What are the key properties of 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile?
6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[2-(4-methylpyridin-1-ium-1-yl)acetyl]-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2325782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).