zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride

C37H31Cl2N5O3Zn — CID 25154786

IUPACzinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride
SMILESCC(=O)C(=C\c1ccccc1[O-])/C([O-])=N/c1ccccc1.Cl.Cl.[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C17H15NO3.2C10H8N2.2ClH.Zn/c1-12(19)15(11-13-7-5-6-10-16(13)20)17(21)18-14-8-3-2-4-9-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h2-11,20H,1H3,(H,18,21);2*1-8H;2*1H;/q;;;;;+2/p-2/b15-11+;;;;;
InChIKeyDZVGTQCGNOVDCS-BSPLOEOUSA-L
MW729.98 g/mol
LogP6.95
Rot. Bonds6

About zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride

zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride (PubChem CID 25154786) has the molecular formula C37H31Cl2N5O3Zn and a molecular weight of 729.98 g/mol. Its IUPAC name is zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride.

Molecular Properties

Compound Namezinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride
PubChem CID25154786
Molecular FormulaC37H31Cl2N5O3Zn
Molecular Weight729.98 g/mol
Exact Mass727.11
IUPAC Namezinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride
SMILESCC(=O)C(=C\c1ccccc1[O-])/C([O-])=N/c1ccccc1.Cl.Cl.[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C17H15NO3.2C10H8N2.2ClH.Zn/c1-12(19)15(11-13-7-5-6-10-16(13)20)17(21)18-14-8-3-2-4-9-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h2-11,20H,1H3,(H,18,21);2*1-8H;2*1H;/q;;;;;+2/p-2/b15-11+;;;;;
InChIKeyDZVGTQCGNOVDCS-BSPLOEOUSA-L
XLogP6.95
TPSA127.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.98
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride?
The IUPAC name of zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride (CID 25154786) is zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride.
What is the SMILES notation for zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride?
The canonical SMILES for zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride is CC(=O)C(=C\c1ccccc1[O-])/C([O-])=N/c1ccccc1.Cl.Cl.[Zn+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride?
The InChIKey is DZVGTQCGNOVDCS-BSPLOEOUSA-L. The full InChI is InChI=1S/C17H15NO3.2C10H8N2.2ClH.Zn/c1-12(19)15(11-13-7-5-6-10-16(13)20)17(21)18-14-8-3-2-4-9-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;/h2-11,20H,1H3,(H,18,21);2*1-8H;2*1H;/q;;;;;+2/p-2/b15-11+;;;;;.
What are the key properties of zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride?
zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride has a molecular weight of 729.98 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(2Z)-2-[(2-oxidophenyl)methylidene]-3-oxo-N-phenylbutanimidate;bis(2-pyridin-2-ylpyridine);dihydrochloride is sourced from PubChem (CID 25154786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).