1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate

C16H18N2O9 — CID 139079160

IUPAC1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate
SMILESO.O.O.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C9H6O6.C7H6N2.3H2O/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2-4-7-6(3-1)8-5-9-7;;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-5H,(H,8,9);3*1H2
InChIKeySUIDVQAOYHNOAJ-UHFFFAOYSA-N
MW382.33 g/mol
LogP-2.05
Rot. Bonds3

About 1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate

1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate (PubChem CID 139079160) has the molecular formula C16H18N2O9 and a molecular weight of 382.33 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate.

Molecular Properties

Compound Name1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate
PubChem CID139079160
Molecular FormulaC16H18N2O9
Molecular Weight382.33 g/mol
Exact Mass382.10
IUPAC Name1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate
SMILESO.O.O.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.c1ccc2[nH+]c[nH]c2c1
InChIInChI=1S/C9H6O6.C7H6N2.3H2O/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2-4-7-6(3-1)8-5-9-7;;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-5H,(H,8,9);3*1H2
InChIKeySUIDVQAOYHNOAJ-UHFFFAOYSA-N
XLogP-2.05
TPSA239.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-Benzimidazolecarboxylic acid
CID 459456
2-(1H-1,3-benzodiazol-2-yl)benzoic acid
CID 318130
3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-1,3-diphenyl-propane-1,3-dione
CID 135406049
2-(1H-1,3-benzodiazol-1-yl)benzoic acid
CID 703493
1H-benzimidazole-4-carboxylic acid
CID 2771758
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
2-[(E)-2-(1H-Benzoimidazol-2-yl)-2-cyano-vinyl]-benzoic acid
CID 5711478
4-{(E)-[2-(1H-benzimidazol-2-yl)hydrazinylidene]methyl}benzoic acid
CID 9600849
5-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 5769138
4-[(2-Hexylbenzimidazol-1-yl)methyl]benzoic acid
CID 15129921

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate?
The IUPAC name of 1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate (CID 139079160) is 1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate.
What is the SMILES notation for 1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate?
The canonical SMILES for 1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate is O.O.O.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.c1ccc2[nH+]c[nH]c2c1.
What is the InChIKey of 1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate?
The InChIKey is SUIDVQAOYHNOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.C7H6N2.3H2O/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;1-2-4-7-6(3-1)8-5-9-7;;;/h1-3H,(H,10,11)(H,12,13)(H,14,15);1-5H,(H,8,9);3*1H2.
What are the key properties of 1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate?
1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate has a molecular weight of 382.33 g/mol, XLogP of -2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-3-ium;3,5-dicarboxybenzoate;trihydrate is sourced from PubChem (CID 139079160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).