4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate

C22H20N2O9 — CID 139061737

IUPAC4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate
SMILESCc1ccnc(-c2cc(C)cc[nH+]2)c1.O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H12N2.C10H6O8.H2O/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h3-8H,1-2H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1H2
InChIKeySNXKXLDXQYJQLD-UHFFFAOYSA-N
MW456.41 g/mol
LogP0.50
Rot. Bonds5

About 4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate

4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate (PubChem CID 139061737) has the molecular formula C22H20N2O9 and a molecular weight of 456.41 g/mol. Its IUPAC name is 4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate.

Molecular Properties

Compound Name4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate
PubChem CID139061737
Molecular FormulaC22H20N2O9
Molecular Weight456.41 g/mol
Exact Mass456.12
IUPAC Name4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate
SMILESCc1ccnc(-c2cc(C)cc[nH+]2)c1.O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H12N2.C10H6O8.H2O/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h3-8H,1-2H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1H2
InChIKeySNXKXLDXQYJQLD-UHFFFAOYSA-N
XLogP0.50
TPSA210.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
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-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoic acid
CID 136166845
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid
CID 44372376
US10752596, Example 26
CID 138532477
US10300051, Example 32
CID 118302903
US10752596, Example 8
CID 138653774
4-(((Pyridin-2-ylmethyl)amino)methyl)benzoic acid
CID 6457284
2-[6-[[(2-Phenylacetyl)amino]methyl]-3-pyridinyl]benzoic acid
CID 110097486

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate?
The IUPAC name of 4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate (CID 139061737) is 4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate.
What is the SMILES notation for 4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate?
The canonical SMILES for 4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate is Cc1ccnc(-c2cc(C)cc[nH+]2)c1.O.O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate?
The InChIKey is SNXKXLDXQYJQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C10H6O8.H2O/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h3-8H,1-2H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1H2.
What are the key properties of 4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate?
4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate has a molecular weight of 456.41 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-methylpyridin-1-ium-2-yl)pyridine;2,4,5-tricarboxybenzoate;hydrate is sourced from PubChem (CID 139061737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).