2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate

C15H16BF4NO3 — CID 10807447

IUPAC2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate
SMILESCc1cc(C)[n+](-c2ccc(C(=O)O)c(O)c2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C15H15NO3.BF4/c1-9-6-10(2)16(11(3)7-9)12-4-5-13(15(18)19)14(17)8-12;2-1(3,4)5/h4-8H,1-3H3,(H-,17,18,19);/q;-1/p+1
InChIKeyLZWWFCFEORMVDV-UHFFFAOYSA-O
MW345.10 g/mol
LogP3.59
Rot. Bonds2

About 2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate

2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate (PubChem CID 10807447) has the molecular formula C15H16BF4NO3 and a molecular weight of 345.10 g/mol. Its IUPAC name is 2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate.

Molecular Properties

Compound Name2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate
PubChem CID10807447
Molecular FormulaC15H16BF4NO3
Molecular Weight345.10 g/mol
Exact Mass345.12
IUPAC Name2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate
SMILESCc1cc(C)[n+](-c2ccc(C(=O)O)c(O)c2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C15H15NO3.BF4/c1-9-6-10(2)16(11(3)7-9)12-4-5-13(15(18)19)14(17)8-12;2-1(3,4)5/h4-8H,1-3H3,(H-,17,18,19);/q;-1/p+1
InChIKeyLZWWFCFEORMVDV-UHFFFAOYSA-O
XLogP3.59
TPSA61.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.10
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-ditert-butyl-4-methylpyridin-1-ium-1-yl)-2-hydroxybenzoic acid perchlorate
CID 10623045
2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
CID 10504949
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890
2,4-dihydroxybenzoic acid
CID 1491
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
2-hydroxy-4-methoxypolanylbenzoic acid
CID 175487605
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-amino-2-hydroxybenzoic acid;dihydrochloride
CID 140557780
ethane;3-hydroxy-2,5-dimethylbenzoic acid
CID 142823767
2-carboxy-5-methylphenolate
CID 54675829
CID 172784976
CID 172784976

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate?
The IUPAC name of 2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate (CID 10807447) is 2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate.
What is the SMILES notation for 2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate?
The canonical SMILES for 2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate is Cc1cc(C)[n+](-c2ccc(C(=O)O)c(O)c2)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of 2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate?
The InChIKey is LZWWFCFEORMVDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15NO3.BF4/c1-9-6-10(2)16(11(3)7-9)12-4-5-13(15(18)19)14(17)8-12;2-1(3,4)5/h4-8H,1-3H3,(H-,17,18,19);/q;-1/p+1.
What are the key properties of 2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate?
2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate has a molecular weight of 345.10 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzoic acid tetrafluoroborate is sourced from PubChem (CID 10807447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).