bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper

C22H30CuN2O2 — CID 6813240

IUPACbis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
SMILESCCC(C)NC=C1C=CC=CC1=O.CCC(C)NC=C1C=CC=CC1=O.[Cu]
InChIInChI=1S/2C11H15NO.Cu/c2*1-3-9(2)12-8-10-6-4-5-7-11(10)13;/h2*4-9,12H,3H2,1-2H3;
InChIKeyDKSBKOSYJWHCGM-UHFFFAOYSA-N
MW418.04 g/mol
LogP3.90
Rot. Bonds6

About bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper

bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper (PubChem CID 6813240) has the molecular formula C22H30CuN2O2 and a molecular weight of 418.04 g/mol. Its IUPAC name is bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper.

Molecular Properties

Compound Namebis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
PubChem CID6813240
Molecular FormulaC22H30CuN2O2
Molecular Weight418.04 g/mol
Exact Mass417.16
IUPAC Namebis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
SMILESCCC(C)NC=C1C=CC=CC1=O.CCC(C)NC=C1C=CC=CC1=O.[Cu]
InChIInChI=1S/2C11H15NO.Cu/c2*1-3-9(2)12-8-10-6-4-5-7-11(10)13;/h2*4-9,12H,3H2,1-2H3;
InChIKeyDKSBKOSYJWHCGM-UHFFFAOYSA-N
XLogP3.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.04
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
The IUPAC name of bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper (CID 6813240) is bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper.
What is the SMILES notation for bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
The canonical SMILES for bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper is CCC(C)NC=C1C=CC=CC1=O.CCC(C)NC=C1C=CC=CC1=O.[Cu].
What is the InChIKey of bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
The InChIKey is DKSBKOSYJWHCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H15NO.Cu/c2*1-3-9(2)12-8-10-6-4-5-7-11(10)13;/h2*4-9,12H,3H2,1-2H3;.
What are the key properties of bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper has a molecular weight of 418.04 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper is sourced from PubChem (CID 6813240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).