2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide

C20H17BrN2O3 — CID 21418184

IUPAC2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide
SMILESC[n+]1ccc2cc(OCCN3C(=O)c4ccccc4C3=O)ccc2c1.[Br-]
InChIInChI=1S/C20H17N2O3.BrH/c1-21-9-8-14-12-16(7-6-15(14)13-21)25-11-10-22-19(23)17-4-2-3-5-18(17)20(22)24;/h2-9,12-13H,10-11H2,1H3;1H/q+1;/p-1
InChIKeyXCWPJGKRBLGNEU-UHFFFAOYSA-M
MW413.27 g/mol
LogP-0.66
Rot. Bonds4

About 2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide

2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide (PubChem CID 21418184) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide.

Molecular Properties

Compound Name2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide
PubChem CID21418184
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide
SMILESC[n+]1ccc2cc(OCCN3C(=O)c4ccccc4C3=O)ccc2c1.[Br-]
InChIInChI=1S/C20H17N2O3.BrH/c1-21-9-8-14-12-16(7-6-15(14)13-21)25-11-10-22-19(23)17-4-2-3-5-18(17)20(22)24;/h2-9,12-13H,10-11H2,1H3;1H/q+1;/p-1
InChIKeyXCWPJGKRBLGNEU-UHFFFAOYSA-M
XLogP-0.66
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
CID 7542719
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
7-chloro-1-(2-naphthalen-2-yloxyethyl)indole-2,3-dione
CID 18803525
methyl 2-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]acetate
CID 14917019
2-[2-[3-[(2-methoxyphenyl)methoxy]phenoxy]ethyl]isoindole-1,3-dione
CID 67316681
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide?
The IUPAC name of 2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide (CID 21418184) is 2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide.
What is the SMILES notation for 2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide?
The canonical SMILES for 2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide is C[n+]1ccc2cc(OCCN3C(=O)c4ccccc4C3=O)ccc2c1.[Br-].
What is the InChIKey of 2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide?
The InChIKey is XCWPJGKRBLGNEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17N2O3.BrH/c1-21-9-8-14-12-16(7-6-15(14)13-21)25-11-10-22-19(23)17-4-2-3-5-18(17)20(22)24;/h2-9,12-13H,10-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide?
2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide has a molecular weight of 413.27 g/mol, XLogP of -0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylisoquinolin-2-ium-6-yl)oxyethyl]isoindole-1,3-dione bromide is sourced from PubChem (CID 21418184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).