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

C22H30CuN2O2 — CID 5475135

IUPACbis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
SMILESCCC(C)N/C=C1/C=CC=CC1=O.CCC(C)N/C=C1/C=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;/b2*10-8-;
InChIKeyDKSBKOSYJWHCGM-XQEJOKSZSA-N
MW418.04 g/mol
LogP3.90
Rot. Bonds6

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

bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper (PubChem CID 5475135) has the molecular formula C22H30CuN2O2 and a molecular weight of 418.04 g/mol. Its IUPAC name is bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper.

Molecular Properties

Compound Namebis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
PubChem CID5475135
Molecular FormulaC22H30CuN2O2
Molecular Weight418.04 g/mol
Exact Mass417.16
IUPAC Namebis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
SMILESCCC(C)N/C=C1/C=CC=CC1=O.CCC(C)N/C=C1/C=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;/b2*10-8-;
InChIKeyDKSBKOSYJWHCGM-XQEJOKSZSA-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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Related Compounds

3-[(E,4R)-4-(methylamino)pent-1-enyl]-1H-pyridin-4-one
CID 10081295
3-[(E,4S)-4-(methylamino)pent-1-enyl]-1H-pyridin-4-one
CID 10375324
3-[(E)-4-(methylamino)pent-1-enyl]-1H-pyridin-4-one
CID 22144485
3-[4-(methylamino)pent-1-enyl]-1H-pyridin-4-one
CID 68594608
3-[(4S)-4-(methylamino)pent-1-enyl]-1H-pyridin-4-one
CID 68594670
3-[(4R)-4-(methylamino)pent-1-enyl]-1H-pyridin-4-one
CID 68595325
2-methyl-9-(10-oxo-1H-benzo[h]quinolin-4-yl)-1H-benzo[h]quinolin-10-one
CID 134368624
CID 145566153
CID 145566153
Cobalt;6-[[[2-methyl-2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379363
Copper;6-[[[2-methyl-2-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]propyl]amino]methylidene]cyclohexa-2,4-dien-1-one
CID 5379395
iron;tris((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one)
CID 5379606
iron;tetrakis((6Z)-6-(propylaminomethylidene)cyclohexa-2,4-dien-1-one);hydrate
CID 5379608

Frequently Asked Questions

What is the IUPAC name of bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
The IUPAC name of bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper (CID 5475135) is bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper.
What is the SMILES notation for bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
The canonical SMILES for bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper is CCC(C)N/C=C1/C=CC=CC1=O.CCC(C)N/C=C1/C=CC=CC1=O.[Cu].
What is the InChIKey of bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
The InChIKey is DKSBKOSYJWHCGM-XQEJOKSZSA-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;/b2*10-8-;.
What are the key properties of bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper?
bis((6Z)-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((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper is sourced from PubChem (CID 5475135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).