4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate

C26H26N4O9 — CID 139081472

IUPAC4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate
SMILESCc1[nH]cc[n+]1Cc1ccc(C[n+]2cc[nH]c2C)cc1.O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C16H18N4.C10H6O8.H2O/c1-13-17-7-9-19(13)11-15-3-5-16(6-4-15)12-20-10-8-18-14(20)2;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h3-10H,11-12H2,1-2H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1H2
InChIKeyIVSGVTJJSIZUJY-UHFFFAOYSA-N
MW538.51 g/mol
LogP-1.38
Rot. Bonds8

About 4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate

4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate (PubChem CID 139081472) has the molecular formula C26H26N4O9 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate.

Molecular Properties

Compound Name4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate
PubChem CID139081472
Molecular FormulaC26H26N4O9
Molecular Weight538.51 g/mol
Exact Mass538.17
IUPAC Name4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate
SMILESCc1[nH]cc[n+]1Cc1ccc(C[n+]2cc[nH]c2C)cc1.O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C16H18N4.C10H6O8.H2O/c1-13-17-7-9-19(13)11-15-3-5-16(6-4-15)12-20-10-8-18-14(20)2;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h3-10H,11-12H2,1-2H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1H2
InChIKeyIVSGVTJJSIZUJY-UHFFFAOYSA-N
XLogP-1.38
TPSA225.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;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

6-Imidazol-1-ylmethyl-5-methyl-naphthalene-1-carboxylic acid
CID 44289779
2-[4-[(2-Butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10404658
1,2,4-Benzenetricarboxylic acid, compd. with 2-undecyl-1H-imidazole-1-propanenitrile (1:?)
CID 170792
2-[4-[(2-Propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44351188
benzene-1,2,4-tricarboxylic acid, compound with 2-phenyl-1H-imidazole-1-propiononitrile
CID 6455870
Ethylmethylimidazolium phthalate
CID 134716455
4-[(E)-3-(1-benzylimidazol-2-yl)prop-1-enyl]-2-(4-fluorophenyl)benzoic acid
CID 18399474
4-[(E)-3-(imidazol-2-yl)prop-1-en-1-yl]-2-(4-fluorophenyl)benzoic acid
CID 18399524
Benzene-1,2,4-tricarboxylic acid;1-benzyl-2-phenylimidazole
CID 22735012
2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
CID 54114311
2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
CID 54427224
4-[3-(1-Benzylimidazol-2-yl)prop-1-en-1-yl]-2-(4-fluorophenyl)benzoic acid
CID 54480890

Frequently Asked Questions

What is the IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate?
The IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate (CID 139081472) is 4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate.
What is the SMILES notation for 4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate?
The canonical SMILES for 4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate is Cc1[nH]cc[n+]1Cc1ccc(C[n+]2cc[nH]c2C)cc1.O.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate?
The InChIKey is IVSGVTJJSIZUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4.C10H6O8.H2O/c1-13-17-7-9-19(13)11-15-3-5-16(6-4-15)12-20-10-8-18-14(20)2;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h3-10H,11-12H2,1-2H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1H2.
What are the key properties of 4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate?
4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate has a molecular weight of 538.51 g/mol, XLogP of -1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dicarboxybenzene-1,3-dicarboxylate;2-methyl-3-[[4-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]phenyl]methyl]-1H-imidazol-3-ium;hydrate is sourced from PubChem (CID 139081472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).