bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc

C22H30N2O2Zn — CID 5476678

IUPACbis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc
SMILESCCCCN/C=C1/C=CC=CC1=O.CCCCN/C=C1/C=CC=CC1=O.[Zn]
InChIInChI=1S/2C11H15NO.Zn/c2*1-2-3-8-12-9-10-6-4-5-7-11(10)13;/h2*4-7,9,12H,2-3,8H2,1H3;/b2*10-9-;
InChIKeyTXPNZHWHZAMALI-CVBJKYQLSA-N
MW419.88 g/mol
LogP3.91
Rot. Bonds8

About bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc

bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc (PubChem CID 5476678) has the molecular formula C22H30N2O2Zn and a molecular weight of 419.88 g/mol. Its IUPAC name is bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc.

Molecular Properties

Compound Namebis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc
PubChem CID5476678
Molecular FormulaC22H30N2O2Zn
Molecular Weight419.88 g/mol
Exact Mass418.16
IUPAC Namebis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc
SMILESCCCCN/C=C1/C=CC=CC1=O.CCCCN/C=C1/C=CC=CC1=O.[Zn]
InChIInChI=1S/2C11H15NO.Zn/c2*1-2-3-8-12-9-10-6-4-5-7-11(10)13;/h2*4-7,9,12H,2-3,8H2,1H3;/b2*10-9-;
InChIKeyTXPNZHWHZAMALI-CVBJKYQLSA-N
XLogP3.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc?
The IUPAC name of bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc (CID 5476678) is bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc.
What is the SMILES notation for bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc?
The canonical SMILES for bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc is CCCCN/C=C1/C=CC=CC1=O.CCCCN/C=C1/C=CC=CC1=O.[Zn].
What is the InChIKey of bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc?
The InChIKey is TXPNZHWHZAMALI-CVBJKYQLSA-N. The full InChI is InChI=1S/2C11H15NO.Zn/c2*1-2-3-8-12-9-10-6-4-5-7-11(10)13;/h2*4-7,9,12H,2-3,8H2,1H3;/b2*10-9-;.
What are the key properties of bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc?
bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc has a molecular weight of 419.88 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-6-(butylaminomethylidene)cyclohexa-2,4-dien-1-one);zinc is sourced from PubChem (CID 5476678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).