2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione

C21H26N3O4S+ — CID 7165677

IUPAC2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCS(=O)(=O)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C21H25N3O4S/c1-2-15-29(27,28)23-12-9-22(10-13-23)11-14-24-20(25)17-7-3-5-16-6-4-8-18(19(16)17)21(24)26/h3-8H,2,9-15H2,1H3/p+1
InChIKeyYAEDBKZSUPGGTE-UHFFFAOYSA-O
MW416.52 g/mol
LogP0.38
Rot. Bonds6

About 2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 7165677) has the molecular formula C21H26N3O4S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID7165677
Molecular FormulaC21H26N3O4S+
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCS(=O)(=O)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C21H25N3O4S/c1-2-15-29(27,28)23-12-9-22(10-13-23)11-14-24-20(25)17-7-3-5-16-6-4-8-18(19(16)17)21(24)26/h3-8H,2,9-15H2,1H3/p+1
InChIKeyYAEDBKZSUPGGTE-UHFFFAOYSA-O
XLogP0.38
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate
CID 58332797
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
2-(2-pyrrolidin-1-ylsulfonylethyl)isoindole-1,3-dione
CID 17422099
2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8597983
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
2-[2-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1,4-diium-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 7058701
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium
CID 4742683
2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 54688737
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-pyrrolidin-1-ium-1-ylpropyl)butanamide
CID 9050347
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 7090688
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione (CID 7165677) is 2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione is CCCS(=O)(=O)N1CC[NH+](CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is YAEDBKZSUPGGTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O4S/c1-2-15-29(27,28)23-12-9-22(10-13-23)11-14-24-20(25)17-7-3-5-16-6-4-8-18(19(16)17)21(24)26/h3-8H,2,9-15H2,1H3/p+1.
What are the key properties of 2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 416.52 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propylsulfonylpiperazin-1-ium-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 7165677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).