2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile

C21H18N3O2+ — CID 7378389

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)[nH+]2)cc1C
InChIInChI=1S/C21H17N3O2/c1-12-3-4-15(7-13(12)2)18-9-16(17(10-22)21(23)24-18)14-5-6-19-20(8-14)26-11-25-19/h3-9H,11H2,1-2H3,(H2,23,24)/p+1
InChIKeyXEUZSOXUQXKOOH-UHFFFAOYSA-O
MW344.39 g/mol
LogP3.63
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile (PubChem CID 7378389) has the molecular formula C21H18N3O2+ and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
PubChem CID7378389
Molecular FormulaC21H18N3O2+
Molecular Weight344.39 g/mol
Exact Mass344.14
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)[nH+]2)cc1C
InChIInChI=1S/C21H17N3O2/c1-12-3-4-15(7-13(12)2)18-9-16(17(10-22)21(23)24-18)14-5-6-19-20(8-14)26-11-25-19/h3-9H,11H2,1-2H3,(H2,23,24)/p+1
InChIKeyXEUZSOXUQXKOOH-UHFFFAOYSA-O
XLogP3.63
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile
CID 6951851
2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile
CID 6967196
2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
CID 7378055
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile
CID 5344235
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile
CID 7378390
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile
CID 7378054
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile
CID 1102077
2-amino-6-(1,3-benzodioxol-5-yl)-4-(1,3-dimethylpyrazol-4-yl)-5-methylpyridine-3-carbonitrile
CID 56866597
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 856305
2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5254075
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile (CID 7378389) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile is Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)[nH+]2)cc1C.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile?
The InChIKey is XEUZSOXUQXKOOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17N3O2/c1-12-3-4-15(7-13(12)2)18-9-16(17(10-22)21(23)24-18)14-5-6-19-20(8-14)26-11-25-19/h3-9H,11H2,1-2H3,(H2,23,24)/p+1.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile has a molecular weight of 344.39 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 7378389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).