copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate

C28H30CuN4O12S2 — CID 139058426

IUPACcopper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate
SMILESO.O.O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.OCc1cccc(CO)n1.OCc1cccc(CO)n1.[Cu+2]
InChIInChI=1S/2C7H5NO3S.2C7H9NO2.Cu.2H2O/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;2*9-4-6-2-1-3-7(5-10)8-6;;;/h2*1-4H,(H,8,9);2*1-3,9-10H,4-5H2;;2*1H2/q;;;;+2;;/p-2
InChIKeyXNHDODOUCUQPJX-UHFFFAOYSA-L
MW742.24 g/mol
LogP-2.53
Rot. Bonds4

About copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate

copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate (PubChem CID 139058426) has the molecular formula C28H30CuN4O12S2 and a molecular weight of 742.24 g/mol. Its IUPAC name is copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate.

Molecular Properties

Compound Namecopper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate
PubChem CID139058426
Molecular FormulaC28H30CuN4O12S2
Molecular Weight742.24 g/mol
Exact Mass741.06
IUPAC Namecopper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate
SMILESO.O.O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.OCc1cccc(CO)n1.OCc1cccc(CO)n1.[Cu+2]
InChIInChI=1S/2C7H5NO3S.2C7H9NO2.Cu.2H2O/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;2*9-4-6-2-1-3-7(5-10)8-6;;;/h2*1-4H,(H,8,9);2*1-3,9-10H,4-5H2;;2*1H2/q;;;;+2;;/p-2
InChIKeyXNHDODOUCUQPJX-UHFFFAOYSA-L
XLogP-2.53
TPSA308.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.24
LogP ≤ 5-2.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

Bis(pyridine-2,6-dimethanol)cobalt(II) disaccharinate dihydrate
CID 139058425

Frequently Asked Questions

What is the IUPAC name of copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate?
The IUPAC name of copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate (CID 139058426) is copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate.
What is the SMILES notation for copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate?
The canonical SMILES for copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate is O.O.O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.OCc1cccc(CO)n1.OCc1cccc(CO)n1.[Cu+2].
What is the InChIKey of copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate?
The InChIKey is XNHDODOUCUQPJX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO3S.2C7H9NO2.Cu.2H2O/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;2*9-4-6-2-1-3-7(5-10)8-6;;;/h2*1-4H,(H,8,9);2*1-3,9-10H,4-5H2;;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate?
copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate has a molecular weight of 742.24 g/mol, XLogP of -2.53, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate is sourced from PubChem (CID 139058426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).