4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate)

C30H20N2O16 — CID 139059747

IUPAC4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate)
SMILESO=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C10H6O8/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyVGHOPQLXUXTBIJ-UHFFFAOYSA-N
MW664.49 g/mol
LogP-0.73
Rot. Bonds9

About 4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate)

4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate) (PubChem CID 139059747) has the molecular formula C30H20N2O16 and a molecular weight of 664.49 g/mol. Its IUPAC name is 4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate).

Molecular Properties

Compound Name4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate)
PubChem CID139059747
Molecular FormulaC30H20N2O16
Molecular Weight664.49 g/mol
Exact Mass664.08
IUPAC Name4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate)
SMILESO=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C10H6O8/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyVGHOPQLXUXTBIJ-UHFFFAOYSA-N
XLogP-0.73
TPSA332.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.49
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661
3-[2-(Aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid
CID 67411145
3-(4-Piperidin-4-ylphenyl)-5-(pyridine-4-carbonylamino)benzoic acid
CID 155564566
(R)-5-(piperidin-3-ylamino)benzo[h]isoquinoline-8-carboxylic acid
CID 137464017
4,4'-([2,2'-Bipyridine]-4,4'-diyl)dibenzoic acid
CID 1515250
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4,4'-Bipyridine-terephthalic acid (1/1)
CID 118596757
1-(3,5-Dicarboxybenzyl)-4,4'-bipyridinium bromide
CID 155819056
4,4'-([2,3'-Bipyridine]-4,6-diyl) dibenzoic acid
CID 155920059
4-[1-(4-Carboxyphenethyl)-1,2,3,6-tetrahydropyridin-4-yl]-2-(4-fluorophenyl)-3-(pyridin-4-yl)-1H-pyrrole
CID 23112077
4-(4-fluorophenyl)-2-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]benzoic acid
CID 67336224

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate)?
The IUPAC name of 4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate) (CID 139059747) is 4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate).
What is the SMILES notation for 4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate)?
The canonical SMILES for 4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate) is O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1cc(-c2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of 4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate)?
The InChIKey is VGHOPQLXUXTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C10H6O8/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-8H;2*1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate)?
4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate) has a molecular weight of 664.49 g/mol, XLogP of -0.73, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-1-ium-4-ylpyridin-1-ium;bis(2,4,5-tricarboxybenzoate) is sourced from PubChem (CID 139059747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).