dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate

C22H32Cu2N8O13 — CID 139153493

IUPACdicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].N/C(=N\N=C(/N)c1ccccn1)c1ccccn1.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/C12H12N6.2C5H8O2.2Cu.2NO3.3H2O/c13-11(9-5-1-3-7-15-9)17-18-12(14)10-6-2-4-8-16-10;2*1-4(6)3-5(2)7;;;2*2-1(3)4;;;/h1-8H,(H2,13,17)(H2,14,18);2*3,6H,1-2H3;;;;;3*1H2/q;;;2*+2;2*-1;;;/p-2/b;2*4-3-;;;;;;;
InChIKeyOMDCJBVBMKDGKD-KZQLMABUSA-L
MW743.63 g/mol
LogP-2.78
Rot. Bonds5

About dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate

dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate (PubChem CID 139153493) has the molecular formula C22H32Cu2N8O13 and a molecular weight of 743.63 g/mol. Its IUPAC name is dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate.

Molecular Properties

Compound Namedicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate
PubChem CID139153493
Molecular FormulaC22H32Cu2N8O13
Molecular Weight743.63 g/mol
Exact Mass742.07
IUPAC Namedicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].N/C(=N\N=C(/N)c1ccccn1)c1ccccn1.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/C12H12N6.2C5H8O2.2Cu.2NO3.3H2O/c13-11(9-5-1-3-7-15-9)17-18-12(14)10-6-2-4-8-16-10;2*1-4(6)3-5(2)7;;;2*2-1(3)4;;;/h1-8H,(H2,13,17)(H2,14,18);2*3,6H,1-2H3;;;;;3*1H2/q;;;2*+2;2*-1;;;/p-2/b;2*4-3-;;;;;;;
InChIKeyOMDCJBVBMKDGKD-KZQLMABUSA-L
XLogP-2.78
TPSA409.70 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.63
LogP ≤ 5-2.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate?
The IUPAC name of dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate (CID 139153493) is dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate.
What is the SMILES notation for dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate?
The canonical SMILES for dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].N/C(=N\N=C(/N)c1ccccn1)c1ccccn1.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate?
The InChIKey is OMDCJBVBMKDGKD-KZQLMABUSA-L. The full InChI is InChI=1S/C12H12N6.2C5H8O2.2Cu.2NO3.3H2O/c13-11(9-5-1-3-7-15-9)17-18-12(14)10-6-2-4-8-16-10;2*1-4(6)3-5(2)7;;;2*2-1(3)4;;;/h1-8H,(H2,13,17)(H2,14,18);2*3,6H,1-2H3;;;;;3*1H2/q;;;2*+2;2*-1;;;/p-2/b;2*4-3-;;;;;;;.
What are the key properties of dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate?
dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate has a molecular weight of 743.63 g/mol, XLogP of -2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;N'-[(Z)-[amino(pyridin-2-yl)methylidene]amino]pyridine-2-carboximidamide;bis((Z)-4-oxopent-2-en-2-olate);dinitrate;trihydrate is sourced from PubChem (CID 139153493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).