bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc

C24H34N2O2Zn — CID 5476676

IUPACbis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc
SMILESCC(C)CCN/C=C1/C=CC=CC1=O.CC(C)CCN/C=C1/C=CC=CC1=O.[Zn]
InChIInChI=1S/2C12H17NO.Zn/c2*1-10(2)7-8-13-9-11-5-3-4-6-12(11)14;/h2*3-6,9-10,13H,7-8H2,1-2H3;/b2*11-9-;
InChIKeyOFCANNMWAQKNNH-UNNWALPCSA-N
MW447.94 g/mol
LogP4.40
Rot. Bonds8

About bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc

bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc (PubChem CID 5476676) has the molecular formula C24H34N2O2Zn and a molecular weight of 447.94 g/mol. Its IUPAC name is bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc.

Molecular Properties

Compound Namebis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc
PubChem CID5476676
Molecular FormulaC24H34N2O2Zn
Molecular Weight447.94 g/mol
Exact Mass446.19
IUPAC Namebis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc
SMILESCC(C)CCN/C=C1/C=CC=CC1=O.CC(C)CCN/C=C1/C=CC=CC1=O.[Zn]
InChIInChI=1S/2C12H17NO.Zn/c2*1-10(2)7-8-13-9-11-5-3-4-6-12(11)14;/h2*3-6,9-10,13H,7-8H2,1-2H3;/b2*11-9-;
InChIKeyOFCANNMWAQKNNH-UNNWALPCSA-N
XLogP4.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.40
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-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc?
The IUPAC name of bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc (CID 5476676) is bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc.
What is the SMILES notation for bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc?
The canonical SMILES for bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc is CC(C)CCN/C=C1/C=CC=CC1=O.CC(C)CCN/C=C1/C=CC=CC1=O.[Zn].
What is the InChIKey of bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc?
The InChIKey is OFCANNMWAQKNNH-UNNWALPCSA-N. The full InChI is InChI=1S/2C12H17NO.Zn/c2*1-10(2)7-8-13-9-11-5-3-4-6-12(11)14;/h2*3-6,9-10,13H,7-8H2,1-2H3;/b2*11-9-;.
What are the key properties of bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc?
bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc has a molecular weight of 447.94 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-6-[(3-methylbutylamino)methylidene]cyclohexa-2,4-dien-1-one);zinc is sourced from PubChem (CID 5476676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).