zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide

C19H20NO8Zn+ — CID 50911873

IUPACzinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide
SMILESC/C(=N\c1ccccc1C(=O)[OH2+])c1c([OH2+])ccc2c(C)cc(=O)oc12.[OH-].[OH-].[OH-].[Zn+2]
InChIInChI=1S/C19H15NO5.3H2O.Zn/c1-10-9-16(22)25-18-12(10)7-8-15(21)17(18)11(2)20-14-6-4-3-5-13(14)19(23)24;;;;/h3-9,21H,1-2H3,(H,23,24);3*1H2;/q;;;;+2/p-1/b20-11+;;;;
InChIKeyBLWFGCKKIKZABR-UMWSPTCWSA-M
MW455.76 g/mol
LogP2.01
Rot. Bonds3

About zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide

zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide (PubChem CID 50911873) has the molecular formula C19H20NO8Zn+ and a molecular weight of 455.76 g/mol. Its IUPAC name is zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide.

Molecular Properties

Compound Namezinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide
PubChem CID50911873
Molecular FormulaC19H20NO8Zn+
Molecular Weight455.76 g/mol
Exact Mass454.05
IUPAC Namezinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide
SMILESC/C(=N\c1ccccc1C(=O)[OH2+])c1c([OH2+])ccc2c(C)cc(=O)oc12.[OH-].[OH-].[OH-].[Zn+2]
InChIInChI=1S/C19H15NO5.3H2O.Zn/c1-10-9-16(22)25-18-12(10)7-8-15(21)17(18)11(2)20-14-6-4-3-5-13(14)19(23)24;;;;/h3-9,21H,1-2H3,(H,23,24);3*1H2;/q;;;;+2/p-1/b20-11+;;;;
InChIKeyBLWFGCKKIKZABR-UMWSPTCWSA-M
XLogP2.01
TPSA195.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.76
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydroxide
CID 50910554
copper;[4-methyl-8-[C-methyl-N-(2-sulfaniumylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;hydrate
CID 50897381
2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc
CID 135484814
4-methyl-8-[C-methyl-N-[8-[1-(4-methyl-7-oxido-2-oxochromen-8-yl)ethylideneamino]naphthalen-1-yl]carbonimidoyl]-2-oxochromen-7-olate;nickel(2+)
CID 86573821
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543
ethyl 2-(4-methyl-2-oxo-8-propanoylchromen-7-yl)oxypropanoate
CID 4203795
4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one
CID 904800
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 1185325
7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one
CID 45104722
8-(furan-2-carbonyl)-7-hydroxy-4-methylchromen-2-one
CID 45104609

Frequently Asked Questions

What is the IUPAC name of zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide?
The IUPAC name of zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide (CID 50911873) is zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide.
What is the SMILES notation for zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide?
The canonical SMILES for zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide is C/C(=N\c1ccccc1C(=O)[OH2+])c1c([OH2+])ccc2c(C)cc(=O)oc12.[OH-].[OH-].[OH-].[Zn+2].
What is the InChIKey of zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide?
The InChIKey is BLWFGCKKIKZABR-UMWSPTCWSA-M. The full InChI is InChI=1S/C19H15NO5.3H2O.Zn/c1-10-9-16(22)25-18-12(10)7-8-15(21)17(18)11(2)20-14-6-4-3-5-13(14)19(23)24;;;;/h3-9,21H,1-2H3,(H,23,24);3*1H2;/q;;;;+2/p-1/b20-11+;;;;.
What are the key properties of zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide?
zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide has a molecular weight of 455.76 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;[4-methyl-8-[C-methyl-N-(2-oxoniocarbonylphenyl)carbonimidoyl]-2-oxochromen-7-yl]oxidanium;trihydroxide is sourced from PubChem (CID 50911873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).