6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile

C21H17N2Se+ — CID 170530590

IUPAC6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile
SMILESCc1ccc(-c2c(C)ccc3c2[se]c2cc(C#N)ccc23)[n+](C)c1
InChIInChI=1S/C21H17N2Se/c1-13-4-9-18(23(3)12-13)20-14(2)5-7-17-16-8-6-15(11-22)10-19(16)24-21(17)20/h4-10,12H,1-3H3/q+1
InChIKeyHALFLPBXGFEESU-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.03
Rot. Bonds1

About 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile

6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile (PubChem CID 170530590) has the molecular formula C21H17N2Se+ and a molecular weight of 376.34 g/mol. Its IUPAC name is 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile.

Molecular Properties

Compound Name6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile
PubChem CID170530590
Molecular FormulaC21H17N2Se+
Molecular Weight376.34 g/mol
Exact Mass377.06
IUPAC Name6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile
SMILESCc1ccc(-c2c(C)ccc3c2[se]c2cc(C#N)ccc23)[n+](C)c1
InChIInChI=1S/C21H17N2Se/c1-13-4-9-18(23(3)12-13)20-14(2)5-7-17-16-8-6-15(11-22)10-19(16)24-21(17)20/h4-10,12H,1-3H3/q+1
InChIKeyHALFLPBXGFEESU-UHFFFAOYSA-N
XLogP4.03
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
CID 177271047
2-(6-isocyano-3-methyldibenzoselenophen-4-yl)-1,5-dimethylpyridin-1-ium
CID 154615165
2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium
CID 140944282
7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170251973
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
8-methyl-9-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 170251332
4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile
CID 166043921
4-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzoselenophene-3-carbonitrile
CID 170530576
8-(1,5-dimethylpyridin-1-ium-2-yl)-7,9,9-trimethylfluorene-1-carbonitrile
CID 170252084
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
CID 162505958
6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
CID 166043386
3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4-dimethylpyridine
CID 123408164

Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile?
The IUPAC name of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile (CID 170530590) is 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile.
What is the SMILES notation for 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile?
The canonical SMILES for 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile is Cc1ccc(-c2c(C)ccc3c2[se]c2cc(C#N)ccc23)[n+](C)c1.
What is the InChIKey of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile?
The InChIKey is HALFLPBXGFEESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2Se/c1-13-4-9-18(23(3)12-13)20-14(2)5-7-17-16-8-6-15(11-22)10-19(16)24-21(17)20/h4-10,12H,1-3H3/q+1.
What are the key properties of 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile?
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile has a molecular weight of 376.34 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzoselenophene-3-carbonitrile is sourced from PubChem (CID 170530590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).