[6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C22H19F3N2O6S — CID 122533848

IUPAC[6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCCC(=O)NCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C22H19F3N2O6S/c1-2-3-4-10-18(28)26-13-6-7-14-11-12-17-19-15(14)8-5-9-16(19)20(29)27(21(17)30)33-34(31,32)22(23,24)25/h5,8-9,11-12H,2-4,10,13H2,1H3,(H,26,28)
InChIKeyQTULQGQJFFECQS-UHFFFAOYSA-N
MW496.46 g/mol
LogP3.27
Rot. Bonds7

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

[6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 122533848) has the molecular formula C22H19F3N2O6S and a molecular weight of 496.46 g/mol. Its IUPAC name is [6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID122533848
Molecular FormulaC22H19F3N2O6S
Molecular Weight496.46 g/mol
Exact Mass496.09
IUPAC Name[6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCCC(=O)NCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C22H19F3N2O6S/c1-2-3-4-10-18(28)26-13-6-7-14-11-12-17-19-15(14)8-5-9-16(19)20(29)27(21(17)30)33-34(31,32)22(23,24)25/h5,8-9,11-12H,2-4,10,13H2,1H3,(H,26,28)
InChIKeyQTULQGQJFFECQS-UHFFFAOYSA-N
XLogP3.27
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824
[1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 122642327
CID 161424204
CID 161424204
3-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl butanoate;3-[2-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyloxy)-1,3-dioxobenzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate
CID 160906990
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118970705
[6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 145156641
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate
CID 122533822
[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051171
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 122533858

Frequently Asked Questions

What is the IUPAC name of [6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 122533848) is [6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCCCCC(=O)NCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is QTULQGQJFFECQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O6S/c1-2-3-4-10-18(28)26-13-6-7-14-11-12-17-19-15(14)8-5-9-16(19)20(29)27(21(17)30)33-34(31,32)22(23,24)25/h5,8-9,11-12H,2-4,10,13H2,1H3,(H,26,28).
What are the key properties of [6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 496.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 122533848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).