[2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate

C33H39NO6S — CID 126077966

IUPAC[2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C33H39NO6S/c1-7-34-23-17-32(3,4)19-25(35)30(23)29(31-24(34)18-33(5,6)20-26(31)36)21-14-15-27(28(16-21)39-8-2)40-41(37,38)22-12-10-9-11-13-22/h9-16,29H,7-8,17-20H2,1-6H3
InChIKeyHKKAOFSLEUJKIZ-UHFFFAOYSA-N
MW577.74 g/mol
LogP6.56
Rot. Bonds7

About [2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate

[2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate (PubChem CID 126077966) has the molecular formula C33H39NO6S and a molecular weight of 577.74 g/mol. Its IUPAC name is [2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
PubChem CID126077966
Molecular FormulaC33H39NO6S
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name[2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C33H39NO6S/c1-7-34-23-17-32(3,4)19-25(35)30(23)29(31-24(34)18-33(5,6)20-26(31)36)21-14-15-27(28(16-21)39-8-2)40-41(37,38)22-12-10-9-11-13-22/h9-16,29H,7-8,17-20H2,1-6H3
InChIKeyHKKAOFSLEUJKIZ-UHFFFAOYSA-N
XLogP6.56
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate with MolForge

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Related Compounds

[2-ethoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] benzenesulfonate
CID 126076684
[2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
CID 126072484
[2-chloro-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126076039
2-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126087089
3-[9-[4-(benzenesulfonyloxy)-3-chlorophenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126074356
2-[9-(3-ethoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 4764369
3-[9-[4-(benzenesulfonyloxy)-3-ethoxyphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126079840
[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
2-[9-[4-(carboxymethoxy)-3-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 39366603
2-[2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126056686
[2-methoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126074790
[4-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2,6-dichlorophenyl] benzenesulfonate
CID 126079478

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
The IUPAC name of [2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate (CID 126077966) is [2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
The canonical SMILES for [2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
The InChIKey is HKKAOFSLEUJKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO6S/c1-7-34-23-17-32(3,4)19-25(35)30(23)29(31-24(34)18-33(5,6)20-26(31)36)21-14-15-27(28(16-21)39-8-2)40-41(37,38)22-12-10-9-11-13-22/h9-16,29H,7-8,17-20H2,1-6H3.
What are the key properties of [2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
[2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate has a molecular weight of 577.74 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 126077966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).