bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate

C32H36N4O12 — CID 139175519

IUPACbis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate
SMILESO.O.O.O.Oc1cccc(O)c1.Oc1cccc(O)c1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/2C10H8N2O2.2C6H6O2.4H2O/c2*13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;2*7-5-2-1-3-6(8)4-5;;;;/h2*1-8H;2*1-4,7-8H;4*1H2
InChIKeyVMGBTTQWUXDAFU-UHFFFAOYSA-N
MW668.66 g/mol
LogP0.14
Rot. Bonds2

About bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate

bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate (PubChem CID 139175519) has the molecular formula C32H36N4O12 and a molecular weight of 668.66 g/mol. Its IUPAC name is bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate.

Molecular Properties

Compound Namebis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate
PubChem CID139175519
Molecular FormulaC32H36N4O12
Molecular Weight668.66 g/mol
Exact Mass668.23
IUPAC Namebis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate
SMILESO.O.O.O.Oc1cccc(O)c1.Oc1cccc(O)c1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/2C10H8N2O2.2C6H6O2.4H2O/c2*13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;2*7-5-2-1-3-6(8)4-5;;;;/h2*1-8H;2*1-4,7-8H;4*1H2
InChIKeyVMGBTTQWUXDAFU-UHFFFAOYSA-N
XLogP0.14
TPSA314.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.66
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate?
The IUPAC name of bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate (CID 139175519) is bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate.
What is the SMILES notation for bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate?
The canonical SMILES for bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate is O.O.O.O.Oc1cccc(O)c1.Oc1cccc(O)c1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate?
The InChIKey is VMGBTTQWUXDAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N2O2.2C6H6O2.4H2O/c2*13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;2*7-5-2-1-3-6(8)4-5;;;;/h2*1-8H;2*1-4,7-8H;4*1H2.
What are the key properties of bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate?
bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate has a molecular weight of 668.66 g/mol, XLogP of 0.14, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate is sourced from PubChem (CID 139175519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).