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

C32H36ClNO5S — CID 126079586

IUPAC[4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
SMILESCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C32H36ClNO5S/c1-6-15-34-24-16-31(2,3)18-26(35)29(24)28(30-25(34)17-32(4,5)19-27(30)36)20-7-11-22(12-8-20)39-40(37,38)23-13-9-21(33)10-14-23/h7-14,28H,6,15-19H2,1-5H3
InChIKeyVMWKXZDHLYABQA-UHFFFAOYSA-N
MW582.16 g/mol
LogP7.20
Rot. Bonds6

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

[4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate (PubChem CID 126079586) has the molecular formula C32H36ClNO5S and a molecular weight of 582.16 g/mol. Its IUPAC name is [4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
PubChem CID126079586
Molecular FormulaC32H36ClNO5S
Molecular Weight582.16 g/mol
Exact Mass581.20
IUPAC Name[4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
SMILESCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C32H36ClNO5S/c1-6-15-34-24-16-31(2,3)18-26(35)29(24)28(30-25(34)17-32(4,5)19-27(30)36)20-7-11-22(12-8-20)39-40(37,38)23-13-9-21(33)10-14-23/h7-14,28H,6,15-19H2,1-5H3
InChIKeyVMWKXZDHLYABQA-UHFFFAOYSA-N
XLogP7.20
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.16
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
CID 126080958
[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
[3-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
CID 126076984
[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
9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-propyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1072592
[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
[2-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate
CID 126080086
9-(4-chlorophenyl)-3,3,6,6-tetramethyl-10-(2-morpholin-4-ylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 3240720
[2-ethoxy-6-iodo-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-chlorobenzenesulfonate
CID 126076112
[2-methoxy-4-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126077428
[2-methoxy-6-prop-2-enyl-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126070005
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

Frequently Asked Questions

What is the IUPAC name of [4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate (CID 126079586) is [4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate is CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of [4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
The InChIKey is VMWKXZDHLYABQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClNO5S/c1-6-15-34-24-16-31(2,3)18-26(35)29(24)28(30-25(34)17-32(4,5)19-27(30)36)20-7-11-22(12-8-20)39-40(37,38)23-13-9-21(33)10-14-23/h7-14,28H,6,15-19H2,1-5H3.
What are the key properties of [4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate?
[4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate has a molecular weight of 582.16 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126079586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).