2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate)

C34H26N4O12 — CID 139207366

IUPAC2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate)
SMILESO=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.c1ccc2[nH+]c(CCc3[nH]c4ccccc4[nH+]3)[nH]c2c1
InChIInChI=1S/C16H14N4.2C9H6O6/c1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-8H,9-10H2,(H,17,18)(H,19,20);2*1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyGBSSZOUKLIJTGY-UHFFFAOYSA-N
MW682.60 g/mol
LogP0.96
Rot. Bonds9

About 2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate)

2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate) (PubChem CID 139207366) has the molecular formula C34H26N4O12 and a molecular weight of 682.60 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate).

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate)
PubChem CID139207366
Molecular FormulaC34H26N4O12
Molecular Weight682.60 g/mol
Exact Mass682.15
IUPAC Name2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate)
SMILESO=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.c1ccc2[nH+]c(CCc3[nH]c4ccccc4[nH+]3)[nH]c2c1
InChIInChI=1S/C16H14N4.2C9H6O6/c1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-8H,9-10H2,(H,17,18)(H,19,20);2*1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyGBSSZOUKLIJTGY-UHFFFAOYSA-N
XLogP0.96
TPSA289.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.60
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 65999
2-(1H-1,3-benzodiazol-2-yl)benzoic acid
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3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
US11028054, Example 111
CID 135313634
US11028054, Example 25
CID 146525397
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603359
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-1,3-diphenyl-propane-1,3-dione
CID 135406049
2-[(E)-2-(1H-Benzoimidazol-2-yl)-2-cyano-vinyl]-benzoic acid
CID 5711478
5-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid
CID 15956465
5-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 5769138
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate)?
The IUPAC name of 2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate) (CID 139207366) is 2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate).
What is the SMILES notation for 2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate)?
The canonical SMILES for 2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate) is O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.c1ccc2[nH+]c(CCc3[nH]c4ccccc4[nH+]3)[nH]c2c1.
What is the InChIKey of 2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate)?
The InChIKey is GBSSZOUKLIJTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4.2C9H6O6/c1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-8H,9-10H2,(H,17,18)(H,19,20);2*1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate)?
2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate) has a molecular weight of 682.60 g/mol, XLogP of 0.96, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-3-ium-2-yl)ethyl]-1H-benzimidazol-3-ium;bis(3,5-dicarboxybenzoate) is sourced from PubChem (CID 139207366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).