benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate

C35H30N4O13 — CID 139079863

IUPACbenzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate
SMILESO.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(CCCc3[nH]c4ccccc4[nH+]3)nc2c1
InChIInChI=1S/C17H16N4.2C9H6O6.H2O/c1-2-7-13-12(6-1)18-16(19-13)10-5-11-17-20-14-8-3-4-9-15(14)21-17;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-4,6-9H,5,10-11H2,(H,18,19)(H,20,21);2*1-3H,(H,10,11)(H,12,13)(H,14,15);1H2
InChIKeyJUGGBCVWEFONKY-UHFFFAOYSA-N
MW714.64 g/mol
LogP2.44
Rot. Bonds10

About benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate

benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate (PubChem CID 139079863) has the molecular formula C35H30N4O13 and a molecular weight of 714.64 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate.

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate
PubChem CID139079863
Molecular FormulaC35H30N4O13
Molecular Weight714.64 g/mol
Exact Mass714.18
IUPAC Namebenzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate
SMILESO.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(CCCc3[nH]c4ccccc4[nH+]3)nc2c1
InChIInChI=1S/C17H16N4.2C9H6O6.H2O/c1-2-7-13-12(6-1)18-16(19-13)10-5-11-17-20-14-8-3-4-9-15(14)21-17;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-4,6-9H,5,10-11H2,(H,18,19)(H,20,21);2*1-3H,(H,10,11)(H,12,13)(H,14,15);1H2
InChIKeyJUGGBCVWEFONKY-UHFFFAOYSA-N
XLogP2.44
TPSA316.74 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.64
LogP ≤ 52.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

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3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
US11028054, Example 111
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US11028054, Example 25
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2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
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2-(1,3-Dihydro-benzoimidazol-2-ylidene)-1,3-diphenyl-propane-1,3-dione
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2-[(E)-2-(1H-Benzoimidazol-2-yl)-2-cyano-vinyl]-benzoic acid
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5-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid
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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 benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate (CID 139079863) is benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate.
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate is O.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(CCCc3[nH]c4ccccc4[nH+]3)nc2c1.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate?
The InChIKey is JUGGBCVWEFONKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4.2C9H6O6.H2O/c1-2-7-13-12(6-1)18-16(19-13)10-5-11-17-20-14-8-3-4-9-15(14)21-17;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-4,6-9H,5,10-11H2,(H,18,19)(H,20,21);2*1-3H,(H,10,11)(H,12,13)(H,14,15);1H2.
What are the key properties of benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate?
benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate has a molecular weight of 714.64 g/mol, XLogP of 2.44, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarboxylic acid;2-[3-(1H-benzimidazol-3-ium-2-yl)propyl]-1H-benzimidazole;3,5-dicarboxybenzoate;hydrate is sourced from PubChem (CID 139079863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).