[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C21H23F3N2O5S — CID 118970705

IUPAC[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCN(CCCC)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H23F3N2O5S/c1-3-5-12-25(13-6-4-2)17-11-10-16-18-14(17)8-7-9-15(18)19(27)26(20(16)28)31-32(29,30)21(22,23)24/h7-11H,3-6,12-13H2,1-2H3
InChIKeyVSAPFUMPYWXBQB-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.62
Rot. Bonds9

About [6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 118970705) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is [6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID118970705
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCN(CCCC)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H23F3N2O5S/c1-3-5-12-25(13-6-4-2)17-11-10-16-18-14(17)8-7-9-15(18)19(27)26(20(16)28)31-32(29,30)21(22,23)24/h7-11H,3-6,12-13H2,1-2H3
InChIKeyVSAPFUMPYWXBQB-UHFFFAOYSA-N
XLogP4.62
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 118970705) is [6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCCCN(CCCC)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is VSAPFUMPYWXBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-3-5-12-25(13-6-4-2)17-11-10-16-18-14(17)8-7-9-15(18)19(27)26(20(16)28)31-32(29,30)21(22,23)24/h7-11H,3-6,12-13H2,1-2H3.
What are the key properties of [6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 472.49 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118970705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).