copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate

C17H16CuN4O5 — CID 139205664

IUPACcopper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate
SMILESCc1c([O-])c([O-])cc[n+]1C.O=[N+]([O-])[O-].[Cu+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C7H9NO2.Cu.NO3/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-7(10)6(9)3-4-8(5)2;;2-1(3)4/h1-8H;3-4,10H,1-2H3;;/q;;+2;-1/p-1
InChIKeyXBQODSSPKAEATO-UHFFFAOYSA-M
MW419.88 g/mol
LogP0.87
Rot. Bonds1

About copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate

copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate (PubChem CID 139205664) has the molecular formula C17H16CuN4O5 and a molecular weight of 419.88 g/mol. Its IUPAC name is copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate.

Molecular Properties

Compound Namecopper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate
PubChem CID139205664
Molecular FormulaC17H16CuN4O5
Molecular Weight419.88 g/mol
Exact Mass419.04
IUPAC Namecopper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate
SMILESCc1c([O-])c([O-])cc[n+]1C.O=[N+]([O-])[O-].[Cu+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C7H9NO2.Cu.NO3/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-7(10)6(9)3-4-8(5)2;;2-1(3)4/h1-8H;3-4,10H,1-2H3;;/q;;+2;-1/p-1
InChIKeyXBQODSSPKAEATO-UHFFFAOYSA-M
XLogP0.87
TPSA141.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate?
The IUPAC name of copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate (CID 139205664) is copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate.
What is the SMILES notation for copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate?
The canonical SMILES for copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate is Cc1c([O-])c([O-])cc[n+]1C.O=[N+]([O-])[O-].[Cu+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate?
The InChIKey is XBQODSSPKAEATO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N2.C7H9NO2.Cu.NO3/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-7(10)6(9)3-4-8(5)2;;2-1(3)4/h1-8H;3-4,10H,1-2H3;;/q;;+2;-1/p-1.
What are the key properties of copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate?
copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate has a molecular weight of 419.88 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1,2-dimethylpyridin-1-ium-3,4-diolate;2-pyridin-2-ylpyridine;nitrate is sourced from PubChem (CID 139205664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).