6228-0517 Screening compound: 3-[(4,6-dimethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl]-1-methylpyridin-1-ium

6228-0517 Screening compound: 3-[(4,6-dimethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl]-1-methylpyridin-1-ium
6228-0517 Screening compound: 3-[(4,6-dimethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl]-1-methylpyridin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 6228-0517
3-[(4,6-dimethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl]-1-methylpyridin-1-ium

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

6228-0517

Molecular Formula

C17H21N2O2 (C17 H21 N2 O2)

Compound Name

3-[(4,6-dimethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)methyl]-1-methylpyridin-1-ium

IUPAC name

3-[(46-dimethyl-13-dioxo-233a477a-hexahydro-1H-isoindol-2-yl)methyl]-1-methylpyridin-1-ium

SMILES

CC(C1C(N2Cc3c[n+](C)ccc3)=O)C=C(C)CC1C2=O

InChI

InChI=1S/C17H21N2O2/c1-11-7-12(2)15-14(8-11)16(20)19(17(15)21)10-13-5-4-6-18(3)9-13/h4-7,9,12,14-15H,8,10H2,1-3H3/q+1

InChI Key

PYBDZRRKYOKDCJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02313073

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

285.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.484

Distribution Coefficient, logD

1.484

Water Solubility, LogSw

-2.19

Polar Surface Area

32.942

Acid Dissociation Constant (pKa)

18.25

Base Dissociation Constant (pKb)

-13.99

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

47.10

6228-0517 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6228-0517 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 6228-0517 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6228-0517
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6228-0517
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 6228-0517 available by request