dibismuth;oxalate;heptahydrate

C6H14Bi2O19 — CID 172687404

IUPACdibismuth;oxalate;heptahydrate
SMILESO.O.O.O.O.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Bi+3].[Bi+3]
InChIInChI=1S/3C2H2O4.2Bi.7H2O/c3*3-1(4)2(5)6;;;;;;;;;/h3*(H,3,4)(H,5,6);;;7*1H2/q;;;2*+3;;;;;;;/p-6
InChIKeyBFIXSJWNRAQJTN-UHFFFAOYSA-H
MW808.12 g/mol
LogP-17.08
Rot. Bonds

About dibismuth;oxalate;heptahydrate

dibismuth;oxalate;heptahydrate (PubChem CID 172687404) has the molecular formula C6H14Bi2O19 and a molecular weight of 808.12 g/mol. Its IUPAC name is dibismuth;oxalate;heptahydrate.

Molecular Properties

Compound Namedibismuth;oxalate;heptahydrate
PubChem CID172687404
Molecular FormulaC6H14Bi2O19
Molecular Weight808.12 g/mol
Exact Mass807.97
IUPAC Namedibismuth;oxalate;heptahydrate
SMILESO.O.O.O.O.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Bi+3].[Bi+3]
InChIInChI=1S/3C2H2O4.2Bi.7H2O/c3*3-1(4)2(5)6;;;;;;;;;/h3*(H,3,4)(H,5,6);;;7*1H2/q;;;2*+3;;;;;;;/p-6
InChIKeyBFIXSJWNRAQJTN-UHFFFAOYSA-H
XLogP-17.08
TPSA461.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.12
LogP ≤ 5-17.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

lanthanum;oxalate;nonahydrate
CID 172983604
oxalate;bis(yttrium(3+));hydrate
CID 516803
zinc;oxalate;hexahydrate
CID 175037581
bismuth;strontium;oxalate
CID 158368003
iron(3+);oxalate;hydrate
CID 172796672
oxalate;bis(terbium(3+));hydrate
CID 57351143
potassium;iron(3+);oxalate;trihydrate
CID 102601672
bis(cerium(3+));oxalate;decahydrate
CID 71586987
dizinc;oxalate;hydrate
CID 175884048
manganese(2+);oxalate;tetrahydrate
CID 175494327
octacesium;oxalate;dihydrate
CID 164888483
dipotassium;oxalate;platinum(2+);dihydrate
CID 56841024

Frequently Asked Questions

What is the IUPAC name of dibismuth;oxalate;heptahydrate?
The IUPAC name of dibismuth;oxalate;heptahydrate (CID 172687404) is dibismuth;oxalate;heptahydrate.
What is the SMILES notation for dibismuth;oxalate;heptahydrate?
The canonical SMILES for dibismuth;oxalate;heptahydrate is O.O.O.O.O.O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Bi+3].[Bi+3].
What is the InChIKey of dibismuth;oxalate;heptahydrate?
The InChIKey is BFIXSJWNRAQJTN-UHFFFAOYSA-H. The full InChI is InChI=1S/3C2H2O4.2Bi.7H2O/c3*3-1(4)2(5)6;;;;;;;;;/h3*(H,3,4)(H,5,6);;;7*1H2/q;;;2*+3;;;;;;;/p-6.
What are the key properties of dibismuth;oxalate;heptahydrate?
dibismuth;oxalate;heptahydrate has a molecular weight of 808.12 g/mol, XLogP of -17.08, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibismuth;oxalate;heptahydrate is sourced from PubChem (CID 172687404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).