[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate

C19H23NO4S — CID 5245200

IUPAC[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H23NO4S/c1-11(2)16-10-17(13(4)9-18(16)21)20-24-25(22,23)19-14(5)7-12(3)8-15(19)6/h7-11H,1-6H3
InChIKeyWWCOEPNBFCNCJQ-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.78
Rot. Bonds4

About [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate

[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate (PubChem CID 5245200) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate
PubChem CID5245200
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H23NO4S/c1-11(2)16-10-17(13(4)9-18(16)21)20-24-25(22,23)19-14(5)7-12(3)8-15(19)6/h7-11H,1-6H3
InChIKeyWWCOEPNBFCNCJQ-UHFFFAOYSA-N
XLogP3.78
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate (CID 5245200) is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate is CC1=CC(=O)C(C(C)C)=CC1=NOS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is WWCOEPNBFCNCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-11(2)16-10-17(13(4)9-18(16)21)20-24-25(22,23)19-14(5)7-12(3)8-15(19)6/h7-11H,1-6H3.
What are the key properties of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate?
[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 361.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 5245200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).