disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide

C20H14Br2HgINa2O6 — CID 173205137

IUPACdisodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide
SMILESI.O.O=C(O)c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c(O)c(Br)cc12.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C20H9Br2O5.Hg.HI.2Na.H2O.2H/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;;;;/h1-7,24H,(H,25,26);;1H;;;1H2;;/q;;;2*+1;;2*-1
InChIKeyFQNQFAOWQUFESX-UHFFFAOYSA-N
MW883.61 g/mol
LogP-1.31
Rot. Bonds2

About disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide

disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide (PubChem CID 173205137) has the molecular formula C20H14Br2HgINa2O6 and a molecular weight of 883.61 g/mol. Its IUPAC name is disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide.

Molecular Properties

Compound Namedisodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide
PubChem CID173205137
Molecular FormulaC20H14Br2HgINa2O6
Molecular Weight883.61 g/mol
Exact Mass882.77
IUPAC Namedisodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide
SMILESI.O.O=C(O)c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c(O)c(Br)cc12.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C20H9Br2O5.Hg.HI.2Na.H2O.2H/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;;;;/h1-7,24H,(H,25,26);;1H;;;1H2;;/q;;;2*+1;;2*-1
InChIKeyFQNQFAOWQUFESX-UHFFFAOYSA-N
XLogP-1.31
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500883.61
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;1,3-thiazole;hydrate
CID 173364925
disodium;2-[[7'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxymethyl)amino]acetic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate
CID 173033510
disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;2-phenyl-1H-indole-4,6-dicarboximidamide;hydrate
CID 173194467
disodium;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate
CID 173175531
disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;(2R,3R)-2,3-dihydroxybutanedioic acid;bis(N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide);hydrate
CID 173164623
sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 54609388
2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101426803
CID 131875999
CID 131875999
disodium;(2S)-2-[[[(4S,4aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-6-aminohexanoic acid;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate
CID 173319226
ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid
CID 170607515
CID 138963218
CID 138963218
2-(2,4,5,7-tetrabromo-3-chloro-6-oxoxanthen-9-yl)benzoate
CID 169278542

Frequently Asked Questions

What is the IUPAC name of disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide?
The IUPAC name of disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide (CID 173205137) is disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide.
What is the SMILES notation for disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide?
The canonical SMILES for disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide is I.O.O=C(O)c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c(O)c(Br)cc12.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide?
The InChIKey is FQNQFAOWQUFESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Br2O5.Hg.HI.2Na.H2O.2H/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;;;;/h1-7,24H,(H,25,26);;1H;;;1H2;;/q;;;2*+1;;2*-1.
What are the key properties of disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide?
disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide has a molecular weight of 883.61 g/mol, XLogP of -1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydride;hydrate;hydroiodide is sourced from PubChem (CID 173205137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).