nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one

C20H24N2NiO3 — CID 5379715

IUPACnickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C/C1=C/NCCCOCCCN/C=C1/C=CC=CC1=O.[Ni]
InChIInChI=1S/C20H24N2O3.Ni/c23-19-9-3-1-7-17(19)15-21-11-5-13-25-14-6-12-22-16-18-8-2-4-10-20(18)24;/h1-4,7-10,15-16,21-22H,5-6,11-14H2;/b17-15-,18-16-;
InChIKeySMLYWLKFGZFESO-OWILEKGLSA-N
MW399.12 g/mol
LogP2.12
Rot. Bonds10

About nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one

nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 5379715) has the molecular formula C20H24N2NiO3 and a molecular weight of 399.12 g/mol. Its IUPAC name is nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Namenickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one
PubChem CID5379715
Molecular FormulaC20H24N2NiO3
Molecular Weight399.12 g/mol
Exact Mass398.11
IUPAC Namenickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C/C1=C/NCCCOCCCN/C=C1/C=CC=CC1=O.[Ni]
InChIInChI=1S/C20H24N2O3.Ni/c23-19-9-3-1-7-17(19)15-21-11-5-13-25-14-6-12-22-16-18-8-2-4-10-20(18)24;/h1-4,7-10,15-16,21-22H,5-6,11-14H2;/b17-15-,18-16-;
InChIKeySMLYWLKFGZFESO-OWILEKGLSA-N
XLogP2.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.12
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

nickel;(6Z)-6-[[7-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]heptylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379704
nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379709
cobalt;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379717
cobalt;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379724
copper;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylamino]propylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379744
copper;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379756
copper;bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one)
CID 5475133
copper;bis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5475138
nickel;bis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5475142
bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
CID 5475144
cobalt;bis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5475145
cobalt;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one
CID 6432520

Frequently Asked Questions

What is the IUPAC name of nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one (CID 5379715) is nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one is O=C1C=CC=C/C1=C/NCCCOCCCN/C=C1/C=CC=CC1=O.[Ni].
What is the InChIKey of nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is SMLYWLKFGZFESO-OWILEKGLSA-N. The full InChI is InChI=1S/C20H24N2O3.Ni/c23-19-9-3-1-7-17(19)15-21-11-5-13-25-14-6-12-22-16-18-8-2-4-10-20(18)24;/h1-4,7-10,15-16,21-22H,5-6,11-14H2;/b17-15-,18-16-;.
What are the key properties of nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one?
nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 399.12 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propoxy]propylamino]methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 5379715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).