zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate

C24H22N4O8S2Zn — CID 139075247

IUPACzinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate
SMILESO.O.O=S(=O)([O-])c1ccccc1/N=C/c1ccccn1.O=S(=O)([O-])c1ccccc1N=Cc1ccccn1.[Zn+2]
InChIInChI=1S/2C12H10N2O3S.2H2O.Zn/c2*15-18(16,17)12-7-2-1-6-11(12)14-9-10-5-3-4-8-13-10;;;/h2*1-9H,(H,15,16,17);2*1H2;/q;;;;+2/p-2/b14-9+;;;;
InChIKeyCAVMHFICDVIXIF-GPZOHOMCSA-L
MW623.98 g/mol
LogP1.82
Rot. Bonds6

About zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate

zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate (PubChem CID 139075247) has the molecular formula C24H22N4O8S2Zn and a molecular weight of 623.98 g/mol. Its IUPAC name is zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate.

Molecular Properties

Compound Namezinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate
PubChem CID139075247
Molecular FormulaC24H22N4O8S2Zn
Molecular Weight623.98 g/mol
Exact Mass622.02
IUPAC Namezinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate
SMILESO.O.O=S(=O)([O-])c1ccccc1/N=C/c1ccccn1.O=S(=O)([O-])c1ccccc1N=Cc1ccccn1.[Zn+2]
InChIInChI=1S/2C12H10N2O3S.2H2O.Zn/c2*15-18(16,17)12-7-2-1-6-11(12)14-9-10-5-3-4-8-13-10;;;/h2*1-9H,(H,15,16,17);2*1H2;/q;;;;+2/p-2/b14-9+;;;;
InChIKeyCAVMHFICDVIXIF-GPZOHOMCSA-L
XLogP1.82
TPSA227.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.98
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Dicopper;dioxidanium;bis(5-methyl-2-(pyridin-2-ylmethylideneamino)benzenesulfonate);bis(trifluoromethanesulfonate)
CID 168345758
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato-kappa^3^N,N',O]cadmium(II) dihydrate
CID 139075561
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato]-kappa^3^N,N',O;kappa^2^N,N'-copper(II)
CID 139077452
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato-kappa^3^N,N',O]cobalt(II) dihydrate
CID 139077789
Bis(pyridine-kappaN){N^2^,N^2'^-[1,1'-(pyridine-2,6-diyl)diethylidyne]benzenesulfonohydrazonato-kappa^5^O,N,N',N'',O'}nickel(II)
CID 139078343
Dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate
CID 139176968
Diaquabis(quinoline-8-sulfonato-kappa^2^N,O)zinc(II)
CID 168309052
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato-\ kappa^3^N,N',O]manganese(II) dihydrate
CID 168309719
Diaquabis{4-[(pyridin-2-yl)methylideneamino]benzenesulfonato-kappa^2^N,N'}nickel(II) tetrahydrate
CID 168310210
Copper;oxidanium;bis(4-(pyridin-2-ylmethylideneamino)benzenesulfonate);trihydrate
CID 168344249
Copper;bis(5-methyl-2-(pyridin-2-ylmethylideneamino)benzenesulfonate);hydrate
CID 168345757
Dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diazide
CID 168349170

Frequently Asked Questions

What is the IUPAC name of zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate?
The IUPAC name of zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate (CID 139075247) is zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate.
What is the SMILES notation for zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate?
The canonical SMILES for zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate is O.O.O=S(=O)([O-])c1ccccc1/N=C/c1ccccn1.O=S(=O)([O-])c1ccccc1N=Cc1ccccn1.[Zn+2].
What is the InChIKey of zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate?
The InChIKey is CAVMHFICDVIXIF-GPZOHOMCSA-L. The full InChI is InChI=1S/2C12H10N2O3S.2H2O.Zn/c2*15-18(16,17)12-7-2-1-6-11(12)14-9-10-5-3-4-8-13-10;;;/h2*1-9H,(H,15,16,17);2*1H2;/q;;;;+2/p-2/b14-9+;;;;.
What are the key properties of zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate?
zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate has a molecular weight of 623.98 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);dihydrate is sourced from PubChem (CID 139075247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).