3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine

C22H20N2O6 — CID 139055924

IUPAC3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine
SMILESO=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.c1cc(CCCc2cc[nH+]cc2)ccn1
InChIInChI=1S/C13H14N2.C9H6O6/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-11H,1-3H2;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyPMEPJARJLBXVIO-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.52
Rot. Bonds7

About 3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine

3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine (PubChem CID 139055924) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine.

Molecular Properties

Compound Name3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine
PubChem CID139055924
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine
SMILESO=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.c1cc(CCCc2cc[nH+]cc2)ccn1
InChIInChI=1S/C13H14N2.C9H6O6/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-11H,1-3H2;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyPMEPJARJLBXVIO-UHFFFAOYSA-N
XLogP1.52
TPSA141.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Pyridin-3-yl)benzoic acid
CID 2795575
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
3-(Pyridin-4-yl)benzoic acid
CID 2795562
2-(Pyridin-4-yl)benzoic acid
CID 12130775
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
3-[(Pyridin-4-ylmethyl)-amino]-benzoic acid
CID 935190
3-[3-(2-Benzoylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10500482
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
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid
CID 44372376
3-(4-Piperidin-4-ylphenyl)-5-(pyridine-4-carbonylamino)benzoic acid
CID 155564566
Oxido-(oxido(dioxo)chromio)oxy-dioxochromium;pyridin-1-ium-4-carboxylic acid
CID 16211912

Frequently Asked Questions

What is the IUPAC name of 3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine?
The IUPAC name of 3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine (CID 139055924) is 3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine.
What is the SMILES notation for 3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine?
The canonical SMILES for 3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine is O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.c1cc(CCCc2cc[nH+]cc2)ccn1.
What is the InChIKey of 3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine?
The InChIKey is PMEPJARJLBXVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C9H6O6/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-11H,1-3H2;1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine?
3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine has a molecular weight of 408.41 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicarboxybenzoate;4-(3-pyridin-1-ium-4-ylpropyl)pyridine is sourced from PubChem (CID 139055924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).