1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid

C25H20NO2+ — CID 3730818

IUPAC1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
SMILESCc1ccc(-[n+]2c(C(=O)O)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C25H19NO2/c1-18-12-14-22(15-13-18)26-23(20-10-6-3-7-11-20)16-21(17-24(26)25(27)28)19-8-4-2-5-9-19/h2-17H,1H3/p+1
InChIKeyZWCXRJAIRWLDKD-UHFFFAOYSA-O
MW366.44 g/mol
LogP5.30
Rot. Bonds4

About 1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid

1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid (PubChem CID 3730818) has the molecular formula C25H20NO2+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
PubChem CID3730818
Molecular FormulaC25H20NO2+
Molecular Weight366.44 g/mol
Exact Mass366.15
IUPAC Name1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
SMILESCc1ccc(-[n+]2c(C(=O)O)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C25H19NO2/c1-18-12-14-22(15-13-18)26-23(20-10-6-3-7-11-20)16-21(17-24(26)25(27)28)19-8-4-2-5-9-19/h2-17H,1H3/p+1
InChIKeyZWCXRJAIRWLDKD-UHFFFAOYSA-O
XLogP5.30
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
1-(4-chlorophenyl)-N-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxamide tetrafluoroborate
CID 13114910
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate
CID 3449593
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate
CID 3791993
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
CID 10504949
oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium
CID 21324133
4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate
CID 12627150

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid (CID 3730818) is 1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid is Cc1ccc(-[n+]2c(C(=O)O)cc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid?
The InChIKey is ZWCXRJAIRWLDKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19NO2/c1-18-12-14-22(15-13-18)26-23(20-10-6-3-7-11-20)16-21(17-24(26)25(27)28)19-8-4-2-5-9-19/h2-17H,1H3/p+1.
What are the key properties of 1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid?
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 3730818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).