bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel

C20H24N3NiO2- — CID 6432134

IUPACbis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel
SMILESO=C1C=CC=C/C1=C/NCCC[N-]CCCN/C=C1/C=CC=CC1=O.[Ni]
InChIInChI=1S/C20H24N3O2.Ni/c24-19-9-3-1-7-17(19)15-22-13-5-11-21-12-6-14-23-16-18-8-2-4-10-20(18)25;/h1-4,7-10,15-16,22-23H,5-6,11-14H2;/q-1;/b17-15-,18-16-;
InChIKeyNWEOQSYSEKJCST-OWILEKGLSA-N
MW397.12 g/mol
LogP2.47
Rot. Bonds10

About bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel

bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel (PubChem CID 6432134) has the molecular formula C20H24N3NiO2- and a molecular weight of 397.12 g/mol. Its IUPAC name is bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel.

Molecular Properties

Compound Namebis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel
PubChem CID6432134
Molecular FormulaC20H24N3NiO2-
Molecular Weight397.12 g/mol
Exact Mass396.12
IUPAC Namebis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel
SMILESO=C1C=CC=C/C1=C/NCCC[N-]CCCN/C=C1/C=CC=CC1=O.[Ni]
InChIInChI=1S/C20H24N3O2.Ni/c24-19-9-3-1-7-17(19)15-22-13-5-11-21-12-6-14-23-16-18-8-2-4-10-20(18)25;/h1-4,7-10,15-16,22-23H,5-6,11-14H2;/q-1;/b17-15-,18-16-;
InChIKeyNWEOQSYSEKJCST-OWILEKGLSA-N
XLogP2.47
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.12
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel?
The IUPAC name of bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel (CID 6432134) is bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel.
What is the SMILES notation for bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel?
The canonical SMILES for bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel is O=C1C=CC=C/C1=C/NCCC[N-]CCCN/C=C1/C=CC=CC1=O.[Ni].
What is the InChIKey of bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel?
The InChIKey is NWEOQSYSEKJCST-OWILEKGLSA-N. The full InChI is InChI=1S/C20H24N3O2.Ni/c24-19-9-3-1-7-17(19)15-22-13-5-11-21-12-6-14-23-16-18-8-2-4-10-20(18)25;/h1-4,7-10,15-16,22-23H,5-6,11-14H2;/q-1;/b17-15-,18-16-;.
What are the key properties of bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel?
bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel has a molecular weight of 397.12 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propyl]azanide;nickel is sourced from PubChem (CID 6432134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).