zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one)

C22H28N4O2Zn+2 — CID 6842643

IUPACzinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one)
SMILESO=C1C=CC=CC1=CNCCN1CC1.O=C1C=CC=CC1=CNCCN1CC1.[Zn+2]
InChIInChI=1S/2C11H14N2O.Zn/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
InChIKeyZDMWQKOEDWPDOC-UHFFFAOYSA-N
MW445.88 g/mol
LogP0.94
Rot. Bonds8

About zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one)

zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one) (PubChem CID 6842643) has the molecular formula C22H28N4O2Zn+2 and a molecular weight of 445.88 g/mol. Its IUPAC name is zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one).

Molecular Properties

Compound Namezinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one)
PubChem CID6842643
Molecular FormulaC22H28N4O2Zn+2
Molecular Weight445.88 g/mol
Exact Mass444.15
IUPAC Namezinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one)
SMILESO=C1C=CC=CC1=CNCCN1CC1.O=C1C=CC=CC1=CNCCN1CC1.[Zn+2]
InChIInChI=1S/2C11H14N2O.Zn/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
InChIKeyZDMWQKOEDWPDOC-UHFFFAOYSA-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 ≤ 500445.88
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': 'heavy_metal', '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 zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one)?
The IUPAC name of zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one) (CID 6842643) is zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one).
What is the SMILES notation for zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one)?
The canonical SMILES for zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one) is O=C1C=CC=CC1=CNCCN1CC1.O=C1C=CC=CC1=CNCCN1CC1.[Zn+2].
What is the InChIKey of zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one)?
The InChIKey is ZDMWQKOEDWPDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14N2O.Zn/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.
What are the key properties of zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one)?
zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one) has a molecular weight of 445.88 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 zinc bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one) is sourced from PubChem (CID 6842643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).