[2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate

C23H33NO5S — CID 54407681

IUPAC[2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate
SMILESCCCCCC(=NOCC)C1=C(OS(=O)(=O)c2ccc(C)cc2)CC(C)(C)CC1=O
InChIInChI=1S/C23H33NO5S/c1-6-8-9-10-19(24-28-7-2)22-20(25)15-23(4,5)16-21(22)29-30(26,27)18-13-11-17(3)12-14-18/h11-14H,6-10,15-16H2,1-5H3
InChIKeyVRWQMXOKGVDACN-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.32
Rot. Bonds10

About [2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate

[2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate (PubChem CID 54407681) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is [2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate
PubChem CID54407681
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Name[2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate
SMILESCCCCCC(=NOCC)C1=C(OS(=O)(=O)c2ccc(C)cc2)CC(C)(C)CC1=O
InChIInChI=1S/C23H33NO5S/c1-6-8-9-10-19(24-28-7-2)22-20(25)15-23(4,5)16-21(22)29-30(26,27)18-13-11-17(3)12-14-18/h11-14H,6-10,15-16H2,1-5H3
InChIKeyVRWQMXOKGVDACN-UHFFFAOYSA-N
XLogP5.32
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxononyl 4-methylbenzenesulfonate
CID 10519206
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
[2-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate
CID 126077139
3-[9-[3-chloro-5-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126077408
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
N-(4-methylphenyl)sulfonylhexanehydrazide
CID 139038475
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate (CID 54407681) is [2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate is CCCCCC(=NOCC)C1=C(OS(=O)(=O)c2ccc(C)cc2)CC(C)(C)CC1=O.
What is the InChIKey of [2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate?
The InChIKey is VRWQMXOKGVDACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5S/c1-6-8-9-10-19(24-28-7-2)22-20(25)15-23(4,5)16-21(22)29-30(26,27)18-13-11-17(3)12-14-18/h11-14H,6-10,15-16H2,1-5H3.
What are the key properties of [2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate?
[2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate has a molecular weight of 435.59 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54407681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).