[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate

C32H36BrNO6S — CID 126077617

IUPAC[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H36BrNO6S/c1-7-39-26-13-19(12-21(33)30(26)40-41(37,38)20-10-8-18(2)9-11-20)27-28-22(14-31(3,4)16-24(28)35)34-23-15-32(5,6)17-25(36)29(23)27/h8-13,27,34H,7,14-17H2,1-6H3
InChIKeyQCVIMPZFVHFIQG-UHFFFAOYSA-N
MW642.61 g/mol
LogP6.90
Rot. Bonds6

About [2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate

[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 126077617) has the molecular formula C32H36BrNO6S and a molecular weight of 642.61 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID126077617
Molecular FormulaC32H36BrNO6S
Molecular Weight642.61 g/mol
Exact Mass641.14
IUPAC Name[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H36BrNO6S/c1-7-39-26-13-19(12-21(33)30(26)40-41(37,38)20-10-8-18(2)9-11-20)27-28-22(14-31(3,4)16-24(28)35)34-23-15-32(5,6)17-25(36)29(23)27/h8-13,27,34H,7,14-17H2,1-6H3
InChIKeyQCVIMPZFVHFIQG-UHFFFAOYSA-N
XLogP6.90
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.61
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126072739
[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078724
[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-ethoxy-6-iodophenyl] 4-methylbenzenesulfonate
CID 3626096
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
9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126050526
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126368439
[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126082192
2-[2,6-dibromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126233672
9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 2900717
[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126082496
9-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126060284
[2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] benzenesulfonate
CID 126082584

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate (CID 126077617) is [2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is QCVIMPZFVHFIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrNO6S/c1-7-39-26-13-19(12-21(33)30(26)40-41(37,38)20-10-8-18(2)9-11-20)27-28-22(14-31(3,4)16-24(28)35)34-23-15-32(5,6)17-25(36)29(23)27/h8-13,27,34H,7,14-17H2,1-6H3.
What are the key properties of [2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate?
[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 642.61 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126077617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).