nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one

C21H26N2NiO2 — CID 5379704

IUPACnickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C/C1=C/NCCCCCCCN/C=C1/C=CC=CC1=O.[Ni]
InChIInChI=1S/C21H26N2O2.Ni/c24-20-12-6-4-10-18(20)16-22-14-8-2-1-3-9-15-23-17-19-11-5-7-13-21(19)25;/h4-7,10-13,16-17,22-23H,1-3,8-9,14-15H2;/b18-16-,19-17-;
InChIKeyCGICWASJIGYBPY-BBJOEVDKSA-N
MW397.14 g/mol
LogP3.27
Rot. Bonds10

About nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one

nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 5379704) has the molecular formula C21H26N2NiO2 and a molecular weight of 397.14 g/mol. Its IUPAC name is nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Namenickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one
PubChem CID5379704
Molecular FormulaC21H26N2NiO2
Molecular Weight397.14 g/mol
Exact Mass396.13
IUPAC Namenickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C/C1=C/NCCCCCCCN/C=C1/C=CC=CC1=O.[Ni]
InChIInChI=1S/C21H26N2O2.Ni/c24-20-12-6-4-10-18(20)16-22-14-8-2-1-3-9-15-23-17-19-11-5-7-13-21(19)25;/h4-7,10-13,16-17,22-23H,1-3,8-9,14-15H2;/b18-16-,19-17-;
InChIKeyCGICWASJIGYBPY-BBJOEVDKSA-N
XLogP3.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.14
LogP ≤ 53.27
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'}

Analyze nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one (CID 5379704) is nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one is O=C1C=CC=C/C1=C/NCCCCCCCN/C=C1/C=CC=CC1=O.[Ni].
What is the InChIKey of nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is CGICWASJIGYBPY-BBJOEVDKSA-N. The full InChI is InChI=1S/C21H26N2O2.Ni/c24-20-12-6-4-10-18(20)16-22-14-8-2-1-3-9-15-23-17-19-11-5-7-13-21(19)25;/h4-7,10-13,16-17,22-23H,1-3,8-9,14-15H2;/b18-16-,19-17-;.
What are the key properties of nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one?
nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 397.14 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 5379704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).