2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile

C22H22N3O2+ — CID 7378055

IUPAC2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C)c(C)c3)[nH+]c(N)c2C#N)cc1OC
InChIInChI=1S/C22H21N3O2/c1-13-5-6-16(9-14(13)2)19-11-17(18(12-23)22(24)25-19)15-7-8-20(26-3)21(10-15)27-4/h5-11H,1-4H3,(H2,24,25)/p+1
InChIKeyLQIBREYXWZUAHZ-UHFFFAOYSA-O
MW360.44 g/mol
LogP3.92
Rot. Bonds4

About 2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile

2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile (PubChem CID 7378055) has the molecular formula C22H22N3O2+ and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
PubChem CID7378055
Molecular FormulaC22H22N3O2+
Molecular Weight360.44 g/mol
Exact Mass360.17
IUPAC Name2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C)c(C)c3)[nH+]c(N)c2C#N)cc1OC
InChIInChI=1S/C22H21N3O2/c1-13-5-6-16(9-14(13)2)19-11-17(18(12-23)22(24)25-19)15-7-8-20(26-3)21(10-15)27-4/h5-11H,1-4H3,(H2,24,25)/p+1
InChIKeyLQIBREYXWZUAHZ-UHFFFAOYSA-O
XLogP3.92
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
CID 7378389
2-amino-4-(2-methoxyphenyl)-6-(4-methylphenyl)pyridin-1-ium-3-carbonitrile
CID 7386481
2-amino-4-(3,4-dimethoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 856329
2-amino-6-(4-hydroxyphenyl)-4-(4-methoxyphenyl)pyridin-1-ium-3-carbonitrile
CID 6951829
2-amino-6-(3,4-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 3502077
3-(3,4-dimethoxyphenyl)-4-methylaniline
CID 39232128
2-amino-4-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 856280
4-amino-2-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carbonitrile
CID 116646948
2-amino-5-butyl-4-(3,4-dimethoxyphenyl)-6-phenylpyridin-1-ium-3-carbonitrile
CID 7378052
2-amino-6-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 136691533
5-amino-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonitrile
CID 132547191

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile (CID 7378055) is 2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile is COc1ccc(-c2cc(-c3ccc(C)c(C)c3)[nH+]c(N)c2C#N)cc1OC.
What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile?
The InChIKey is LQIBREYXWZUAHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O2/c1-13-5-6-16(9-14(13)2)19-11-17(18(12-23)22(24)25-19)15-7-8-20(26-3)21(10-15)27-4/h5-11H,1-4H3,(H2,24,25)/p+1.
What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile?
2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile has a molecular weight of 360.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxyphenyl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 7378055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).