8004-3731 Screening compound: 2-octadecyl-1H-benzo[de]isoquinoline-1,3(2H)-dione

8004-3731 Screening compound: 2-octadecyl-1H-benzo[de]isoquinoline-1,3(2H)-dione
8004-3731 Screening compound: 2-octadecyl-1H-benzo[de]isoquinoline-1,3(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-3731
2-octadecyl-1H-benzo[de]isoquinoline-1,3(2H)-dione

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

8004-3731

Molecular Formula

C30H43NO2 (C30 H43 NO2)

Compound Name

2-octadecyl-1H-benzo[de]isoquinoline-1,3(2H)-dione

IUPAC name

3-octadecyl-3-azatricyclo[7.3.1.0^{513}]trideca-1(12)579(13)10-pentaene-24-dione

SMILES

CCCCCCCCCCCCCCCCCCN(C(c1c2c3cccc2ccc1)=O)C3=O

InChI

InChI=1S/C30H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-31-29(32)26-22-18-20-25-21-19-23-27(28(25)26)30(31)33/h18-23H,2-17,24H2,1H3

InChI Key

XJTZVCNDQKHKRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00321481

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.68

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

10.656

Distribution Coefficient, logD

10.656

Water Solubility, LogSw

-6.46

Polar Surface Area

29.104

Acid Dissociation Constant (pKa)

27.90

Base Dissociation Constant (pKb)

-5.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

8004-3731 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8004-3731 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-3731?
Check Price and Availability of 8004-3731, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8004-3731 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-3731
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-3731
  • 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 8004-3731 available by request