2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one

C18H23N3O2 — CID 14536446

IUPAC2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2c[n+]([O-])ccn2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H23N3O2/c1-17(2,3)13-9-12(10-14(16(13)22)18(4,5)6)20-15-11-21(23)8-7-19-15/h7-11H,1-6H3
InChIKeyIWTIFUQXNGYHTR-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.32
Rot. Bonds1

About 2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one (PubChem CID 14536446) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one
PubChem CID14536446
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=Nc2c[n+]([O-])ccn2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H23N3O2/c1-17(2,3)13-9-12(10-14(16(13)22)18(4,5)6)20-15-11-21(23)8-7-19-15/h7-11H,1-6H3
InChIKeyIWTIFUQXNGYHTR-UHFFFAOYSA-N
XLogP3.32
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one (CID 14536446) is 2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=Nc2c[n+]([O-])ccn2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one?
The InChIKey is IWTIFUQXNGYHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-17(2,3)13-9-12(10-14(16(13)22)18(4,5)6)20-15-11-21(23)8-7-19-15/h7-11H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one has a molecular weight of 313.40 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14536446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).