BPDO+ResOH+water

C₃₂H₃₆N₄O₁₂ — CID 139175519

About BPDO+ResOH+water

BPDO+ResOH+water (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 Name: BPDO+ResOH+water
• PubChem CID: 139175519
• Molecular Formula: C₃₂H₃₆N₄O₁₂
• Molecular Weight: 668.66 g/mol
• Exact Mass: 668.23
• IUPAC Name: bis(benzene-1,3-diol);bis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);tetrahydrate
• SMILES: 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
• InChI: 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
• InChIKey: VMGBTTQWUXDAFU-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 314.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.66
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of BPDO+ResOH+water?

The IUPAC name of BPDO+ResOH+water (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 BPDO+ResOH+water?

The canonical SMILES for BPDO+ResOH+water 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 BPDO+ResOH+water?

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 BPDO+ResOH+water?

BPDO+ResOH+water 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 BPDO+ResOH+water is sourced from PubChem (CID 139175519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139175519 — identifiers, structure, computed properties (public domain)

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