4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate

C26H27BF4N2O7 — CID 139196092

IUPAC4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate
SMILESF[B-](F)(F)F.O.O.O.O=C([O-])c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N2O4.BF4.3H2O/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32;2-1(3,4)5;;;/h1-16H,17-18H2;;3*1H2/q;-1;;;/p+1
InChIKeyBMFPSZMTAUQAHF-UHFFFAOYSA-O
MW566.31 g/mol
LogP0.91
Rot. Bonds7

About 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate

4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate (PubChem CID 139196092) has the molecular formula C26H27BF4N2O7 and a molecular weight of 566.31 g/mol. Its IUPAC name is 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate.

Molecular Properties

Compound Name4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate
PubChem CID139196092
Molecular FormulaC26H27BF4N2O7
Molecular Weight566.31 g/mol
Exact Mass566.18
IUPAC Name4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate
SMILESF[B-](F)(F)F.O.O.O.O=C([O-])c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N2O4.BF4.3H2O/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32;2-1(3,4)5;;;/h1-16H,17-18H2;;3*1H2/q;-1;;;/p+1
InChIKeyBMFPSZMTAUQAHF-UHFFFAOYSA-O
XLogP0.91
TPSA179.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 58444969
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
1-benzylpyridin-1-ium-4-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731584
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid
CID 102496695
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
N-(1-benzylpyridin-1-ium-4-yl)-4-phenylbenzamide
CID 162652521
4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
CID 171375945
1-[(4-carboxylatopyridin-1-ium-1-yl)methyl]pyridin-1-ium-4-carboxylate
CID 59006149
potassium 4-ethylbenzoate
CID 23708087

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate?
The IUPAC name of 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate (CID 139196092) is 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate.
What is the SMILES notation for 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate?
The canonical SMILES for 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate is F[B-](F)(F)F.O.O.O.O=C([O-])c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate?
The InChIKey is BMFPSZMTAUQAHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20N2O4.BF4.3H2O/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32;2-1(3,4)5;;;/h1-16H,17-18H2;;3*1H2/q;-1;;;/p+1.
What are the key properties of 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate?
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate has a molecular weight of 566.31 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate;tetrafluoroborate;trihydrate is sourced from PubChem (CID 139196092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).