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

C33H39NO6S — CID 126072484

IUPAC[2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
SMILESCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C33H39NO6S/c1-7-15-34-23-17-32(2,3)19-25(35)30(23)29(31-24(34)18-33(4,5)20-26(31)36)21-13-14-27(28(16-21)39-6)40-41(37,38)22-11-9-8-10-12-22/h8-14,16,29H,7,15,17-20H2,1-6H3
InChIKeyJYGCCCAOAADPMX-UHFFFAOYSA-N
MW577.74 g/mol
LogP6.56
Rot. Bonds7

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

[2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate (PubChem CID 126072484) has the molecular formula C33H39NO6S and a molecular weight of 577.74 g/mol. Its IUPAC name is [2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
PubChem CID126072484
Molecular FormulaC33H39NO6S
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name[2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate
SMILESCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C33H39NO6S/c1-7-15-34-23-17-32(2,3)19-25(35)30(23)29(31-24(34)18-33(4,5)20-26(31)36)21-13-14-27(28(16-21)39-6)40-41(37,38)22-11-9-8-10-12-22/h8-14,16,29H,7,15,17-20H2,1-6H3
InChIKeyJYGCCCAOAADPMX-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'}

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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-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
[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
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-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
[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
[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-[9-(3-methoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126076291
[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenyl] benzenesulfonate
CID 126078375
[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
[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
2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126078876

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
The IUPAC name of [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) is [2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
The canonical SMILES for [2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate is CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of [2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
The InChIKey is JYGCCCAOAADPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO6S/c1-7-15-34-23-17-32(2,3)19-25(35)30(23)29(31-24(34)18-33(4,5)20-26(31)36)21-13-14-27(28(16-21)39-6)40-41(37,38)22-11-9-8-10-12-22/h8-14,16,29H,7,15,17-20H2,1-6H3.
What are the key properties of [2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate?
[2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-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-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 126072484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).