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

C22H28N4NiO2+2 — CID 6332858

IUPACbis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)
SMILESO=C1C=CC=C/C1=C/NCCN1CC1.O=C1C=CC=C/C1=C/NCCN1CC1.[Ni+2]
InChIInChI=1S/2C11H14N2O.Ni/c2*14-11-4-2-1-3-10(11)9-12-5-6-13-7-8-13;/h2*1-4,9,12H,5-8H2;/q;;+2/b2*10-9-;
InChIKeyJWXQAHSLAHFXRH-CVBJKYQLSA-N
MW439.19 g/mol
LogP0.94
Rot. Bonds8

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

bis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+) (PubChem CID 6332858) has the molecular formula C22H28N4NiO2+2 and a molecular weight of 439.19 g/mol. Its IUPAC name is bis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+).

Molecular Properties

Compound Namebis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)
PubChem CID6332858
Molecular FormulaC22H28N4NiO2+2
Molecular Weight439.19 g/mol
Exact Mass438.16
IUPAC Namebis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)
SMILESO=C1C=CC=C/C1=C/NCCN1CC1.O=C1C=CC=C/C1=C/NCCN1CC1.[Ni+2]
InChIInChI=1S/2C11H14N2O.Ni/c2*14-11-4-2-1-3-10(11)9-12-5-6-13-7-8-13;/h2*1-4,9,12H,5-8H2;/q;;+2/b2*10-9-;
InChIKeyJWXQAHSLAHFXRH-CVBJKYQLSA-N
XLogP0.94
TPSA64.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.19
LogP ≤ 50.94
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-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)?
The IUPAC name of bis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+) (CID 6332858) is bis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+).
What is the SMILES notation for bis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)?
The canonical SMILES for bis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+) is O=C1C=CC=C/C1=C/NCCN1CC1.O=C1C=CC=C/C1=C/NCCN1CC1.[Ni+2].
What is the InChIKey of bis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)?
The InChIKey is JWXQAHSLAHFXRH-CVBJKYQLSA-N. The full InChI is InChI=1S/2C11H14N2O.Ni/c2*14-11-4-2-1-3-10(11)9-12-5-6-13-7-8-13;/h2*1-4,9,12H,5-8H2;/q;;+2/b2*10-9-;.
What are the key properties of bis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+)?
bis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+) has a molecular weight of 439.19 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);nickel(2+) is sourced from PubChem (CID 6332858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).