2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione

C24H24N2O2Se — CID 70689394

IUPAC2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(NCC[Se]c4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C24H24N2O2Se/c1-2-3-15-26-23(27)19-11-7-10-18-21(13-12-20(22(18)19)24(26)28)25-14-16-29-17-8-5-4-6-9-17/h4-13,25H,2-3,14-16H2,1H3
InChIKeySOBWJWVTKILDGU-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.10
Rot. Bonds8

About 2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione

2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione (PubChem CID 70689394) has the molecular formula C24H24N2O2Se and a molecular weight of 451.43 g/mol. Its IUPAC name is 2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione
PubChem CID70689394
Molecular FormulaC24H24N2O2Se
Molecular Weight451.43 g/mol
Exact Mass452.10
IUPAC Name2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(NCC[Se]c4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C24H24N2O2Se/c1-2-3-15-26-23(27)19-11-7-10-18-21(13-12-20(22(18)19)24(26)28)25-14-16-29-17-8-5-4-6-9-17/h4-13,25H,2-3,14-16H2,1H3
InChIKeySOBWJWVTKILDGU-UHFFFAOYSA-N
XLogP4.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one
CID 102581507
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione (CID 70689394) is 2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(NCC[Se]c4ccccc4)ccc(c23)C1=O.
What is the InChIKey of 2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is SOBWJWVTKILDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2Se/c1-2-3-15-26-23(27)19-11-7-10-18-21(13-12-20(22(18)19)24(26)28)25-14-16-29-17-8-5-4-6-9-17/h4-13,25H,2-3,14-16H2,1H3.
What are the key properties of 2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione?
2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 451.43 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 70689394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).