2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate

C25H20ClNO7 — CID 10504949

IUPAC2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(C(=O)O)c(O)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H19NO3.ClHO4/c1-17-14-20(18-8-4-2-5-9-18)15-23(19-10-6-3-7-11-19)26(17)21-12-13-22(25(28)29)24(27)16-21;2-1(3,4)5/h2-16H,1H3,(H-,27,28,29);(H,2,3,4,5)
InChIKeyBTFBDPYRFXLNIS-UHFFFAOYSA-N
MW481.89 g/mol
LogP0.25
Rot. Bonds4

About 2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate

2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate (PubChem CID 10504949) has the molecular formula C25H20ClNO7 and a molecular weight of 481.89 g/mol. Its IUPAC name is 2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate.

Molecular Properties

Compound Name2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
PubChem CID10504949
Molecular FormulaC25H20ClNO7
Molecular Weight481.89 g/mol
Exact Mass481.09
IUPAC Name2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(C(=O)O)c(O)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H19NO3.ClHO4/c1-17-14-20(18-8-4-2-5-9-18)15-23(19-10-6-3-7-11-19)26(17)21-12-13-22(25(28)29)24(27)16-21;2-1(3,4)5/h2-16H,1H3,(H-,27,28,29);(H,2,3,4,5)
InChIKeyBTFBDPYRFXLNIS-UHFFFAOYSA-N
XLogP0.25
TPSA153.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.89
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate
CID 10807447
4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate
CID 10623045
3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
CID 12647559
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
2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
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
4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10768529
2-[4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylguanidine perchlorate
CID 10838457
2-chloro-4-[2-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-1-yl]phenol
CID 156757104
2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate
CID 10696142

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate?
The IUPAC name of 2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate (CID 10504949) is 2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate.
What is the SMILES notation for 2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate?
The canonical SMILES for 2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate is Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(C(=O)O)c(O)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate?
The InChIKey is BTFBDPYRFXLNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3.ClHO4/c1-17-14-20(18-8-4-2-5-9-18)15-23(19-10-6-3-7-11-19)26(17)21-12-13-22(25(28)29)24(27)16-21;2-1(3,4)5/h2-16H,1H3,(H-,27,28,29);(H,2,3,4,5).
What are the key properties of 2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate?
2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate has a molecular weight of 481.89 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate is sourced from PubChem (CID 10504949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).