Mercurochrome

C20H8Br2HgNa2O6 — CID 102248350

IUPAC—
SMILESO=C1OC2(C3=C[C](Br)C([O-])=C=C3Oc3cc([O-])c(Br)cc32)c2ccccc21.[Hg+].[Na+].[Na+].[OH-]
InChIInChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20;;;;/h1-7,23-24H;;;;1H2/q;3*+1;/p-3
InChIKeyJXQGSRKVFQSVTR-UHFFFAOYSA-K
MW750.66 g/mol
LogP-3.25
Rot. Bonds

About Mercurochrome

Mercurochrome (PubChem CID 102248350) has the molecular formula C20H8Br2HgNa2O6 and a molecular weight of 750.66 g/mol.

Molecular Properties

Compound NameMercurochrome
PubChem CID102248350
Molecular FormulaC20H8Br2HgNa2O6
Molecular Weight750.66 g/mol
Exact Mass749.82
IUPAC Name—
SMILESO=C1OC2(C3=C[C](Br)C([O-])=C=C3Oc3cc([O-])c(Br)cc32)c2ccccc21.[Hg+].[Na+].[Na+].[OH-]
InChIInChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20;;;;/h1-7,23-24H;;;;1H2/q;3*+1;/p-3
InChIKeyJXQGSRKVFQSVTR-UHFFFAOYSA-K
XLogP-3.25
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.66
LogP ≤ 5-3.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Mercurochrome?
The IUPAC name of Mercurochrome (CID 102248350) is not available.
What is the SMILES notation for Mercurochrome?
The canonical SMILES for Mercurochrome is O=C1OC2(C3=C[C](Br)C([O-])=C=C3Oc3cc([O-])c(Br)cc32)c2ccccc21.[Hg+].[Na+].[Na+].[OH-].
What is the InChIKey of Mercurochrome?
The InChIKey is JXQGSRKVFQSVTR-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20;;;;/h1-7,23-24H;;;;1H2/q;3*+1;/p-3.
What are the key properties of Mercurochrome?
Mercurochrome has a molecular weight of 750.66 g/mol, XLogP of -3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Mercurochrome is sourced from PubChem (CID 102248350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).