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

C22H28CuN4O2 — CID 6831350

IUPACbis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper
SMILESO=C1C=CC=CC1=CNCCN1CC1.O=C1C=CC=CC1=CNCCN1CC1.[Cu]
InChIInChI=1S/2C11H14N2O.Cu/c2*14-11-4-2-1-3-10(11)9-12-5-6-13-7-8-13;/h2*1-4,9,12H,5-8H2;
InChIKeyDLRCFJGHIYTUDQ-UHFFFAOYSA-N
MW444.04 g/mol
LogP0.94
Rot. Bonds8

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

bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper (PubChem CID 6831350) has the molecular formula C22H28CuN4O2 and a molecular weight of 444.04 g/mol. Its IUPAC name is bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper.

Molecular Properties

Compound Namebis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper
PubChem CID6831350
Molecular FormulaC22H28CuN4O2
Molecular Weight444.04 g/mol
Exact Mass443.15
IUPAC Namebis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper
SMILESO=C1C=CC=CC1=CNCCN1CC1.O=C1C=CC=CC1=CNCCN1CC1.[Cu]
InChIInChI=1S/2C11H14N2O.Cu/c2*14-11-4-2-1-3-10(11)9-12-5-6-13-7-8-13;/h2*1-4,9,12H,5-8H2;
InChIKeyDLRCFJGHIYTUDQ-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 ≤ 500444.04
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(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper?
The IUPAC name of bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper (CID 6831350) is bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper.
What is the SMILES notation for bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper?
The canonical SMILES for bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper is O=C1C=CC=CC1=CNCCN1CC1.O=C1C=CC=CC1=CNCCN1CC1.[Cu].
What is the InChIKey of bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper?
The InChIKey is DLRCFJGHIYTUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14N2O.Cu/c2*14-11-4-2-1-3-10(11)9-12-5-6-13-7-8-13;/h2*1-4,9,12H,5-8H2;.
What are the key properties of bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper?
bis(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper has a molecular weight of 444.04 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(6-[[2-(aziridin-1-yl)ethylamino]methylidene]cyclohexa-2,4-dien-1-one);copper is sourced from PubChem (CID 6831350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).