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

C62H57Br2HgN6Na2O14 — CID 173164623

IUPACdisodium;[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
SMILESCc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[Na+].[Na+]
InChIInChI=1S/C20H9Br2O5.2C19H21N3O.C4H6O6.Hg.2Na.H2O/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;2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10;;;;/h1-7,24H,(H,25,26);2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10);;;;1H2/q;;;;;2*+1;/p-2/t;;;1-,2-;;;;/m...1..../s1
InChIKeyJHTQTPIYLQAUPL-OGEDXJGPSA-L
MW1516.54 g/mol
LogP0.26
Rot. Bonds11

About 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

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 (PubChem CID 173164623) has the molecular formula C62H57Br2HgN6Na2O14 and a molecular weight of 1516.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;[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
PubChem CID173164623
Molecular FormulaC62H57Br2HgN6Na2O14
Molecular Weight1516.54 g/mol
Exact Mass1515.18
IUPAC Namedisodium;[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
SMILESCc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[Na+].[Na+]
InChIInChI=1S/C20H9Br2O5.2C19H21N3O.C4H6O6.Hg.2Na.H2O/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;2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10;;;;/h1-7,24H,(H,25,26);2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10);;;;1H2/q;;;;;2*+1;/p-2/t;;;1-,2-;;;;/m...1..../s1
InChIKeyJHTQTPIYLQAUPL-OGEDXJGPSA-L
XLogP0.26
TPSA315.18 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001516.54
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is JHTQTPIYLQAUPL-OGEDXJGPSA-L. The full InChI is InChI=1S/C20H9Br2O5.2C19H21N3O.C4H6O6.Hg.2Na.H2O/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;2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10;;;;/h1-7,24H,(H,25,26);2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10);;;;1H2/q;;;;;2*+1;/p-2/t;;;1-,2-;;;;/m...1..../s1.
What are the key properties of 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?
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 has a molecular weight of 1516.54 g/mol, XLogP of 0.26, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173164623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).