bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid

C36H32N2O12 — CID 139048730

IUPACbis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid
SMILESCc1cccc[nH+]1.Cc1cccc[nH+]1.O=C(O)c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/3C8H6O4.2C6H7N/c3*9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-6-4-2-3-5-7-6/h3*1-4H,(H,9,10)(H,11,12);2*2-5H,1H3
InChIKeyJGJBWEMEABVRJF-UHFFFAOYSA-N
MW684.65 g/mol
LogP2.20
Rot. Bonds6

About bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid

bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid (PubChem CID 139048730) has the molecular formula C36H32N2O12 and a molecular weight of 684.65 g/mol. Its IUPAC name is bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid.

Molecular Properties

Compound Namebis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid
PubChem CID139048730
Molecular FormulaC36H32N2O12
Molecular Weight684.65 g/mol
Exact Mass684.20
IUPAC Namebis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid
SMILESCc1cccc[nH+]1.Cc1cccc[nH+]1.O=C(O)c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/3C8H6O4.2C6H7N/c3*9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-6-4-2-3-5-7-6/h3*1-4H,(H,9,10)(H,11,12);2*2-5H,1H3
InChIKeyJGJBWEMEABVRJF-UHFFFAOYSA-N
XLogP2.20
TPSA257.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.65
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid?
The IUPAC name of bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid (CID 139048730) is bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid.
What is the SMILES notation for bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid?
The canonical SMILES for bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid is Cc1cccc[nH+]1.Cc1cccc[nH+]1.O=C(O)c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O.O=C([O-])c1ccccc1C(=O)O.
What is the InChIKey of bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid?
The InChIKey is JGJBWEMEABVRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H6O4.2C6H7N/c3*9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-6-4-2-3-5-7-6/h3*1-4H,(H,9,10)(H,11,12);2*2-5H,1H3.
What are the key properties of bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid?
bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid has a molecular weight of 684.65 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxybenzoate);bis(2-methylpyridin-1-ium);phthalic acid is sourced from PubChem (CID 139048730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).