copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate

C16H18CuN8O6 — CID 139083831

IUPACcopper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate
SMILESNCc1nc2ccccc2[nH]1.NCc1nc2ccccc2[nH]1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/2C8H9N3.Cu.2NO3/c2*9-5-8-10-6-3-1-2-4-7(6)11-8;;2*2-1(3)4/h2*1-4H,5,9H2,(H,10,11);;;/q;;+2;2*-1
InChIKeyKTEICPFDWNJCAX-UHFFFAOYSA-N
MW481.92 g/mol
LogP1.56
Rot. Bonds2

About copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate

copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate (PubChem CID 139083831) has the molecular formula C16H18CuN8O6 and a molecular weight of 481.92 g/mol. Its IUPAC name is copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate.

Molecular Properties

Compound Namecopper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate
PubChem CID139083831
Molecular FormulaC16H18CuN8O6
Molecular Weight481.92 g/mol
Exact Mass481.06
IUPAC Namecopper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate
SMILESNCc1nc2ccccc2[nH]1.NCc1nc2ccccc2[nH]1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/2C8H9N3.Cu.2NO3/c2*9-5-8-10-6-3-1-2-4-7(6)11-8;;2*2-1(3)4/h2*1-4H,5,9H2,(H,10,11);;;/q;;+2;2*-1
InChIKeyKTEICPFDWNJCAX-UHFFFAOYSA-N
XLogP1.56
TPSA241.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate?
The IUPAC name of copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate (CID 139083831) is copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate.
What is the SMILES notation for copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate?
The canonical SMILES for copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate is NCc1nc2ccccc2[nH]1.NCc1nc2ccccc2[nH]1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].
What is the InChIKey of copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate?
The InChIKey is KTEICPFDWNJCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9N3.Cu.2NO3/c2*9-5-8-10-6-3-1-2-4-7(6)11-8;;2*2-1(3)4/h2*1-4H,5,9H2,(H,10,11);;;/q;;+2;2*-1.
What are the key properties of copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate?
copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate has a molecular weight of 481.92 g/mol, XLogP of 1.56, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1H-benzimidazol-2-ylmethanamine);dinitrate is sourced from PubChem (CID 139083831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).