bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate

C26H28N2O17 — CID 139144768

IUPACbis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate
SMILESO.O.O.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cccnc1.O=C(O)c1cccnc1
InChIInChI=1S/2C7H6O5.2C6H5NO2.3H2O/c2*8-4-1-3(7(11)12)2-5(9)6(4)10;2*8-6(9)5-2-1-3-7-4-5;;;/h2*1-2,8-10H,(H,11,12);2*1-4H,(H,8,9);3*1H2
InChIKeyOMLZBMPCIOVNTJ-UHFFFAOYSA-N
MW640.51 g/mol
LogP0.09
Rot. Bonds4

About bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate

bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate (PubChem CID 139144768) has the molecular formula C26H28N2O17 and a molecular weight of 640.51 g/mol. Its IUPAC name is bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate.

Molecular Properties

Compound Namebis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate
PubChem CID139144768
Molecular FormulaC26H28N2O17
Molecular Weight640.51 g/mol
Exact Mass640.14
IUPAC Namebis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate
SMILESO.O.O.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cccnc1.O=C(O)c1cccnc1
InChIInChI=1S/2C7H6O5.2C6H5NO2.3H2O/c2*8-4-1-3(7(11)12)2-5(9)6(4)10;2*8-6(9)5-2-1-3-7-4-5;;;/h2*1-2,8-10H,(H,11,12);2*1-4H,(H,8,9);3*1H2
InChIKeyOMLZBMPCIOVNTJ-UHFFFAOYSA-N
XLogP0.09
TPSA390.86 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.51
LogP ≤ 50.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate?
The IUPAC name of bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate (CID 139144768) is bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate.
What is the SMILES notation for bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate?
The canonical SMILES for bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate is O.O.O.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cccnc1.O=C(O)c1cccnc1.
What is the InChIKey of bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate?
The InChIKey is OMLZBMPCIOVNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O5.2C6H5NO2.3H2O/c2*8-4-1-3(7(11)12)2-5(9)6(4)10;2*8-6(9)5-2-1-3-7-4-5;;;/h2*1-2,8-10H,(H,11,12);2*1-4H,(H,8,9);3*1H2.
What are the key properties of bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate?
bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate has a molecular weight of 640.51 g/mol, XLogP of 0.09, 4 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate is sourced from PubChem (CID 139144768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).