bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium)

C32H28N4O8 — CID 139082098

IUPACbis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium)
SMILESCc1[nH]c2ccccc2[nH+]1.Cc1[nH]c2ccccc2[nH+]1.O=C([O-])c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/2C8H8N2.2C8H6O4/c2*1-6-9-7-4-2-3-5-8(7)10-6;2*9-7(10)5-3-1-2-4-6(5)8(11)12/h2*2-5H,1H3,(H,9,10);2*1-4H,(H,9,10)(H,11,12)
InChIKeyLODFJYVPSLAEML-UHFFFAOYSA-N
MW596.60 g/mol
LogP2.08
Rot. Bonds4

About bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium)

bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium) (PubChem CID 139082098) has the molecular formula C32H28N4O8 and a molecular weight of 596.60 g/mol. Its IUPAC name is bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium).

Molecular Properties

Compound Namebis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium)
PubChem CID139082098
Molecular FormulaC32H28N4O8
Molecular Weight596.60 g/mol
Exact Mass596.19
IUPAC Namebis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium)
SMILESCc1[nH]c2ccccc2[nH+]1.Cc1[nH]c2ccccc2[nH+]1.O=C([O-])c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/2C8H8N2.2C8H6O4/c2*1-6-9-7-4-2-3-5-8(7)10-6;2*9-7(10)5-3-1-2-4-6(5)8(11)12/h2*2-5H,1H3,(H,9,10);2*1-4H,(H,9,10)(H,11,12)
InChIKeyLODFJYVPSLAEML-UHFFFAOYSA-N
XLogP2.08
TPSA214.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.60
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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US11028054, Example 46
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Frequently Asked Questions

What is the IUPAC name of bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium)?
The IUPAC name of bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium) (CID 139082098) is bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium).
What is the SMILES notation for bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium)?
The canonical SMILES for bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium) is Cc1[nH]c2ccccc2[nH+]1.Cc1[nH]c2ccccc2[nH+]1.O=C([O-])c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O.
What is the InChIKey of bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium)?
The InChIKey is LODFJYVPSLAEML-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8N2.2C8H6O4/c2*1-6-9-7-4-2-3-5-8(7)10-6;2*9-7(10)5-3-1-2-4-6(5)8(11)12/h2*2-5H,1H3,(H,9,10);2*1-4H,(H,9,10)(H,11,12).
What are the key properties of bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium)?
bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium) has a molecular weight of 596.60 g/mol, XLogP of 2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxybenzoate);bis(2-methyl-1H-benzimidazol-3-ium) is sourced from PubChem (CID 139082098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).