[4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C22H30NO+ — CID 101458364

IUPAC[4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C22H30NO/c1-21(2,3)18-13-16(14-19(20(18)24)22(4,5)6)15-9-11-17(12-10-15)23(7)8/h9-14H,1-8H3/q+1
InChIKeyCYOREECUVWLSDU-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.65
Rot. Bonds

About [4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 101458364) has the molecular formula C22H30NO+ and a molecular weight of 324.49 g/mol. Its IUPAC name is [4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID101458364
Molecular FormulaC22H30NO+
Molecular Weight324.49 g/mol
Exact Mass324.23
IUPAC Name[4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C22H30NO/c1-21(2,3)18-13-16(14-19(20(18)24)22(4,5)6)15-9-11-17(12-10-15)23(7)8/h9-14H,1-8H3/q+1
InChIKeyCYOREECUVWLSDU-UHFFFAOYSA-N
XLogP4.65
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,6-Ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one
CID 10502473
2,6-Ditert-butylbenzo-1,4-quinone 4-(dimethylhydrazone)
CID 618947
2,6-Ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 4083676
4-[(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 59944875
2-Tert-butyl-4-[[(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 59944878
2-Tert-butyl-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-6-methylcyclohexa-2,5-dien-1-one
CID 59944929
2-Tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944952
2,6-Ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944993
2,6-Ditert-butyl-4-(2-methyliminoethylidene)cyclohexa-2,5-dien-1-one
CID 154985607
2,6-Ditert-butyl-4-{[(4-oxo-2,5-cyclohexadien-1-ylidene)amino]methylene}-2,5-cyclohexadien-1-one hydrochloride
CID 45047952

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 101458364) is [4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is C[N+](C)=C1C=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C1.
What is the InChIKey of [4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is CYOREECUVWLSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30NO/c1-21(2,3)18-13-16(14-19(20(18)24)22(4,5)6)15-9-11-17(12-10-15)23(7)8/h9-14H,1-8H3/q+1.
What are the key properties of [4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 324.49 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 101458364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).