copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate

C24H23CuN7O9 — CID 139194979

IUPACcopper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc(CN(Cc2ccccn2)c2ccc(Cc3cccc[nH+]3)cc2)nc1
InChIInChI=1S/C24H22N4.Cu.3NO3/c1-4-14-25-21(7-1)17-20-10-12-24(13-11-20)28(18-22-8-2-5-15-26-22)19-23-9-3-6-16-27-23;;3*2-1(3)4/h1-16H,17-19H2;;;;/q;+2;3*-1/p+1
InChIKeyJIWNXUJCTKURMQ-UHFFFAOYSA-O
MW617.03 g/mol
LogP3.37
Rot. Bonds7

About copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate

copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate (PubChem CID 139194979) has the molecular formula C24H23CuN7O9 and a molecular weight of 617.03 g/mol. Its IUPAC name is copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate.

Molecular Properties

Compound Namecopper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate
PubChem CID139194979
Molecular FormulaC24H23CuN7O9
Molecular Weight617.03 g/mol
Exact Mass616.09
IUPAC Namecopper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc(CN(Cc2ccccn2)c2ccc(Cc3cccc[nH+]3)cc2)nc1
InChIInChI=1S/C24H22N4.Cu.3NO3/c1-4-14-25-21(7-1)17-20-10-12-24(13-11-20)28(18-22-8-2-5-15-26-22)19-23-9-3-6-16-27-23;;3*2-1(3)4/h1-16H,17-19H2;;;;/q;+2;3*-1/p+1
InChIKeyJIWNXUJCTKURMQ-UHFFFAOYSA-O
XLogP3.37
TPSA241.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.03
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dizinc;bis(acetonitrile);4-[[4-[bis(pyridin-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(pyridin-2-ylmethyl)aniline;tetrachloride
CID 71473529
3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline
CID 25134109
N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate
CID 139156242
2-[4-chloro-N-(pyridin-2-ylmethyl)anilino]acetic acid
CID 54925675
N-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazol-4-amine
CID 10613848
N-phenyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 141149663
N-ethyl-4,6-dimethyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 133404102
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
ethane;N-(4-methylphenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 143251058
CID 88902013
CID 88902013
copper;2-pyridin-2-ylpyridine;dinitrate;trihydrate
CID 173290754
1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone
CID 104529552

Frequently Asked Questions

What is the IUPAC name of copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate?
The IUPAC name of copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate (CID 139194979) is copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate.
What is the SMILES notation for copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate?
The canonical SMILES for copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc(CN(Cc2ccccn2)c2ccc(Cc3cccc[nH+]3)cc2)nc1.
What is the InChIKey of copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate?
The InChIKey is JIWNXUJCTKURMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N4.Cu.3NO3/c1-4-14-25-21(7-1)17-20-10-12-24(13-11-20)28(18-22-8-2-5-15-26-22)19-23-9-3-6-16-27-23;;3*2-1(3)4/h1-16H,17-19H2;;;;/q;+2;3*-1/p+1.
What are the key properties of copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate?
copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate has a molecular weight of 617.03 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate is sourced from PubChem (CID 139194979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).