4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate

C33H27NO2 — CID 3449593

IUPAC4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccc(C(=O)[O-])cc3)c(-c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C33H27NO2/c1-22-4-10-25(11-5-22)29-20-31(26-12-6-23(2)7-13-26)34(30-18-16-28(17-19-30)33(35)36)32(21-29)27-14-8-24(3)9-15-27/h4-21H,1-3H3
InChIKeyPFMYFSGUORUPOS-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.25
Rot. Bonds5

About 4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate

4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate (PubChem CID 3449593) has the molecular formula C33H27NO2 and a molecular weight of 469.58 g/mol. Its IUPAC name is 4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate.

Molecular Properties

Compound Name4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate
PubChem CID3449593
Molecular FormulaC33H27NO2
Molecular Weight469.58 g/mol
Exact Mass469.20
IUPAC Name4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccc(C(=O)[O-])cc3)c(-c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C33H27NO2/c1-22-4-10-25(11-5-22)29-20-31(26-12-6-23(2)7-13-26)34(30-18-16-28(17-19-30)33(35)36)32(21-29)27-14-8-24(3)9-15-27/h4-21H,1-3H3
InChIKeyPFMYFSGUORUPOS-UHFFFAOYSA-N
XLogP6.25
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.25
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

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
mercury(2+);bis(4-methylbenzoate)
CID 22604467
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
azanium 4-methylbenzoate
CID 67114247
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
mercury(2+);bis(6-methylnaphthalene-2-carboxylate)
CID 22604897
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
sodium 2-(4-methylphenyl)-2-oxoacetate
CID 23700954
terephthalate;vanadium(4+)
CID 157213578

Frequently Asked Questions

What is the IUPAC name of 4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate?
The IUPAC name of 4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate (CID 3449593) is 4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate.
What is the SMILES notation for 4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate?
The canonical SMILES for 4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate is Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccc(C(=O)[O-])cc3)c(-c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate?
The InChIKey is PFMYFSGUORUPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO2/c1-22-4-10-25(11-5-22)29-20-31(26-12-6-23(2)7-13-26)34(30-18-16-28(17-19-30)33(35)36)32(21-29)27-14-8-24(3)9-15-27/h4-21H,1-3H3.
What are the key properties of 4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate?
4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate has a molecular weight of 469.58 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate is sourced from PubChem (CID 3449593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).