chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide

C21H19ClN7NiO2 — CID 50912725

IUPACchloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide
SMILESCC(=NNC(=O)c1ccncc1)c1cccc(C(C)=NNC(=O)c2ccncc2)n1.Cl[Ni]
InChIInChI=1S/C21H19N7O2.ClH.Ni/c1-14(25-27-20(29)16-6-10-22-11-7-16)18-4-3-5-19(24-18)15(2)26-28-21(30)17-8-12-23-13-9-17;;/h3-13H,1-2H3,(H,27,29)(H,28,30);1H;/q;;+1/p-1
InChIKeyGCLIXMWWEKYUPX-UHFFFAOYSA-M
MW495.58 g/mol
LogP2.87
Rot. Bonds6

About chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide

chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide (PubChem CID 50912725) has the molecular formula C21H19ClN7NiO2 and a molecular weight of 495.58 g/mol. Its IUPAC name is chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound Namechloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide
PubChem CID50912725
Molecular FormulaC21H19ClN7NiO2
Molecular Weight495.58 g/mol
Exact Mass494.06
IUPAC Namechloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide
SMILESCC(=NNC(=O)c1ccncc1)c1cccc(C(C)=NNC(=O)c2ccncc2)n1.Cl[Ni]
InChIInChI=1S/C21H19N7O2.ClH.Ni/c1-14(25-27-20(29)16-6-10-22-11-7-16)18-4-3-5-19(24-18)15(2)26-28-21(30)17-8-12-23-13-9-17;;/h3-13H,1-2H3,(H,27,29)(H,28,30);1H;/q;;+1/p-1
InChIKeyGCLIXMWWEKYUPX-UHFFFAOYSA-M
XLogP2.87
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716
4-tert-butyl-N-[(E)-1-[6-[(E)-N-[(4-tert-butylbenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide
CID 15787905
4-methoxy-N-[1-[6-[N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]benzamide
CID 155923428
N-[(Z)-1-quinoxalin-2-ylethylideneamino]pyridine-4-carboxamide
CID 26974464
N-[(Z)-1-(3-chlorophenyl)ethylideneamino]pyridine-4-carboxamide
CID 5480352
N-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]pyridine-3-carboxamide
CID 20843946
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 5394794
2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate
CID 7434547
N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]pyridine-4-carboxamide
CID 7937174
N-(1-pyridin-4-ylethylideneamino)-4-pyrrol-1-ylbenzamide
CID 3606783
N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]pyridine-4-carboxamide
CID 6941499
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405

Frequently Asked Questions

What is the IUPAC name of chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide?
The IUPAC name of chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide (CID 50912725) is chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide is CC(=NNC(=O)c1ccncc1)c1cccc(C(C)=NNC(=O)c2ccncc2)n1.Cl[Ni].
What is the InChIKey of chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide?
The InChIKey is GCLIXMWWEKYUPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19N7O2.ClH.Ni/c1-14(25-27-20(29)16-6-10-22-11-7-16)18-4-3-5-19(24-18)15(2)26-28-21(30)17-8-12-23-13-9-17;;/h3-13H,1-2H3,(H,27,29)(H,28,30);1H;/q;;+1/p-1.
What are the key properties of chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide?
chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 50912725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).