5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile

C22H18N3+ — CID 170397945

IUPAC5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile
SMILESCc1ccccc1-c1cccc(-c2c(C)cc(C#N)cc2C#N)[n+]1C
InChIInChI=1S/C22H18N3/c1-15-7-4-5-8-19(15)20-9-6-10-21(25(20)3)22-16(2)11-17(13-23)12-18(22)14-24/h4-12H,1-3H3/q+1
InChIKeyBAJTTWJVCVWHOQ-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.21
Rot. Bonds2

About 5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile

5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 170397945) has the molecular formula C22H18N3+ and a molecular weight of 324.41 g/mol. Its IUPAC name is 5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile
PubChem CID170397945
Molecular FormulaC22H18N3+
Molecular Weight324.41 g/mol
Exact Mass324.15
IUPAC Name5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile
SMILESCc1ccccc1-c1cccc(-c2c(C)cc(C#N)cc2C#N)[n+]1C
InChIInChI=1S/C22H18N3/c1-15-7-4-5-8-19(15)20-9-6-10-21(25(20)3)22-16(2)11-17(13-23)12-18(22)14-24/h4-12H,1-3H3/q+1
InChIKeyBAJTTWJVCVWHOQ-UHFFFAOYSA-N
XLogP4.21
TPSA51.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methylphenyl)benzene-1,2,4-tricarbonitrile
CID 126492572
3-isocyano-5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzonitrile;3-isocyano-5-methyl-4-[1-methyl-6-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium-2-yl]benzonitrile;2-methyl-1,3-bis(2-methylphenyl)isoquinolin-2-ium;1-methyl-2,6-bis(2-methylphenyl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2,4,6-trimethylphenyl)pyrazin-1-ium
CID 161393506
4-(4-cyano-2,6-dimethylphenyl)-1,3-dihydroisoindole-2-carbonitrile
CID 130430470
1,5-dimethyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]pyridin-1-ium
CID 140944271
4-amino-2-(2-methylphenyl)benzonitrile
CID 70133478
4-(2-methylphenyl)-2,3-dihydro-1H-indene-5-carbonitrile
CID 96597680
8-fluoro-2,9,9-trimethyl-1-(1-methylpyridin-1-ium-2-yl)fluorene-4-carbonitrile
CID 154615164
1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 140944469
4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile
CID 176787698
2-(3-phenylphenyl)benzene-1,3,5-tricarbonitrile
CID 126496826
6-methylbenzene-1,2,4-tricarbonitrile
CID 101082761
2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium
CID 164777855

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile (CID 170397945) is 5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile is Cc1ccccc1-c1cccc(-c2c(C)cc(C#N)cc2C#N)[n+]1C.
What is the InChIKey of 5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is BAJTTWJVCVWHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N3/c1-15-7-4-5-8-19(15)20-9-6-10-21(25(20)3)22-16(2)11-17(13-23)12-18(22)14-24/h4-12H,1-3H3/q+1.
What are the key properties of 5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile?
5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 324.41 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 170397945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).