2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride

C21H26ClNO2 — CID 45047952

IUPAC2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride
SMILESCC(C)(C)C1=CC(=CN=C2C=CC(=O)C=C2)C=C(C(C)(C)C)C1=O.Cl
InChIInChI=1S/C21H25NO2.ClH/c1-20(2,3)17-11-14(12-18(19(17)24)21(4,5)6)13-22-15-7-9-16(23)10-8-15;/h7-13H,1-6H3;1H
InChIKeyFNAHNGYGHKVYTQ-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.96
Rot. Bonds1

About 2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride

2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride (PubChem CID 45047952) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride
PubChem CID45047952
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC Name2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride
SMILESCC(C)(C)C1=CC(=CN=C2C=CC(=O)C=C2)C=C(C(C)(C)C)C1=O.Cl
InChIInChI=1S/C21H25NO2.ClH/c1-20(2,3)17-11-14(12-18(19(17)24)21(4,5)6)13-22-15-7-9-16(23)10-8-15;/h7-13H,1-6H3;1H
InChIKeyFNAHNGYGHKVYTQ-UHFFFAOYSA-N
XLogP4.96
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride (CID 45047952) is 2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride is CC(C)(C)C1=CC(=CN=C2C=CC(=O)C=C2)C=C(C(C)(C)C)C1=O.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride?
The InChIKey is FNAHNGYGHKVYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.ClH/c1-20(2,3)17-11-14(12-18(19(17)24)21(4,5)6)13-22-15-7-9-16(23)10-8-15;/h7-13H,1-6H3;1H.
What are the key properties of 2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride?
2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride has a molecular weight of 359.90 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one;hydrochloride is sourced from PubChem (CID 45047952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).