bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)

C24H32N4NiO2+2 — CID 6332859

IUPACbis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)
SMILESO=C1C=CC=C/C1=C/NCCCN1CC1.O=C1C=CC=C/C1=C/NCCCN1CC1.[Ni+2]
InChIInChI=1S/2C12H16N2O.Ni/c2*15-12-5-2-1-4-11(12)10-13-6-3-7-14-8-9-14;/h2*1-2,4-5,10,13H,3,6-9H2;/q;;+2/b2*11-10-;
InChIKeySIZJOZHRTNXPRO-DEZACRSWSA-N
MW467.24 g/mol
LogP1.72
Rot. Bonds10

About bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)

bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+) (PubChem CID 6332859) has the molecular formula C24H32N4NiO2+2 and a molecular weight of 467.24 g/mol. Its IUPAC name is bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+).

Molecular Properties

Compound Namebis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)
PubChem CID6332859
Molecular FormulaC24H32N4NiO2+2
Molecular Weight467.24 g/mol
Exact Mass466.19
IUPAC Namebis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)
SMILESO=C1C=CC=C/C1=C/NCCCN1CC1.O=C1C=CC=C/C1=C/NCCCN1CC1.[Ni+2]
InChIInChI=1S/2C12H16N2O.Ni/c2*15-12-5-2-1-4-11(12)10-13-6-3-7-14-8-9-14;/h2*1-2,4-5,10,13H,3,6-9H2;/q;;+2/b2*11-10-;
InChIKeySIZJOZHRTNXPRO-DEZACRSWSA-N
XLogP1.72
TPSA64.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)?
The IUPAC name of bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+) (CID 6332859) is bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+).
What is the SMILES notation for bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)?
The canonical SMILES for bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+) is O=C1C=CC=C/C1=C/NCCCN1CC1.O=C1C=CC=C/C1=C/NCCCN1CC1.[Ni+2].
What is the InChIKey of bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)?
The InChIKey is SIZJOZHRTNXPRO-DEZACRSWSA-N. The full InChI is InChI=1S/2C12H16N2O.Ni/c2*15-12-5-2-1-4-11(12)10-13-6-3-7-14-8-9-14;/h2*1-2,4-5,10,13H,3,6-9H2;/q;;+2/b2*11-10-;.
What are the key properties of bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)?
bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+) has a molecular weight of 467.24 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-6-[[3-(aziridin-1-yl)propylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+) is sourced from PubChem (CID 6332859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).