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

C20H24N2NiO2S — CID 5379812

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

nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylsulfanyl]propylamino]methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 5379812) has the molecular formula C20H24N2NiO2S and a molecular weight of 415.18 g/mol. Its IUPAC name is nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylsulfanyl]propylamino]methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylsulfanyl]propylamino]methylidene]cyclohexa-2,4-dien-1-one
• PubChem CID: 5379812
• Molecular Formula: C20H24N2NiO2S
• Molecular Weight: 415.18 g/mol
• Exact Mass: 414.09
• IUPAC Name: nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylsulfanyl]propylamino]methylidene]cyclohexa-2,4-dien-1-one
• SMILES: O=C1C=CC=C/C1=C/NCCCSCCCN/C=C1/C=CC=CC1=O.[Ni]
• InChI: InChI=1S/C20H24N2O2S.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-
• InChIKey: GBKPQLBLHYNXKD-OWILEKGLSA-N
• XLogP: 2.83
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.18
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylsulfanyl]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]propylsulfanyl]propylamino]methylidene]cyclohexa-2,4-dien-1-one (CID 5379812) is nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylsulfanyl]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]propylsulfanyl]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]propylsulfanyl]propylamino]methylidene]cyclohexa-2,4-dien-1-one is O=C1C=CC=C/C1=C/NCCCSCCCN/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]propylsulfanyl]propylamino]methylidene]cyclohexa-2,4-dien-1-one?

The InChIKey is GBKPQLBLHYNXKD-OWILEKGLSA-N. The full InChI is InChI=1S/C20H24N2O2S.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]propylsulfanyl]propylamino]methylidene]cyclohexa-2,4-dien-1-one?

nickel;(6Z)-6-[[3-[3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]propylsulfanyl]propylamino]methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 415.18 g/mol, XLogP of 2.83, 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]propylsulfanyl]propylamino]methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 5379812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).