4781-0133 Screening compound: 4-[1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl]-1,1-dimethylpiperazin-1-ium

4781-0133 Screening compound: 4-[1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl]-1,1-dimethylpiperazin-1-ium
4781-0133 Screening compound: 4-[1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl]-1,1-dimethylpiperazin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4781-0133
4-[1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl]-1,1-dimethylpiperazin-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

4781-0133

Molecular Formula

C24H29ClN3O3 (C24 H29 ClN3 O3)

Compound Name

4-[1-(4-chlorophenyl)-7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl]-1,1-dimethylpiperazin-1-ium

IUPAC name

4-[1-(4-chlorophenyl)-77-dimethyl-25-dioxo-125678-hexahydroquinoline-3-carbonyl]-11-dimethylpiperazin-1-ium

SMILES

CC(C)(C1)CC(N(c(cc2)ccc2Cl)C(C(C(N2CC[N+](C)(C)CC2)=O)=C2)=O)=C2C1=O

InChI

InChI=1S/C24H29ClN3O3/c1-24(2)14-20-18(21(29)15-24)13-19(22(30)26-9-11-28(3,4)12-10-26)23(31)27(20)17-7-5-16(25)6-8-17/h5-8,13H,9-12,14-15H2,1-4H3/q+1

InChI Key

PGDVZDNQTBOUKK-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

442.97

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.196

Distribution Coefficient, logD

2.196

Water Solubility, LogSw

-2.87

Polar Surface Area

44.840

Acid Dissociation Constant (pKa)

24.31

Base Dissociation Constant (pKb)

-5.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

4781-0133 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4781-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4781-0133?
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What is the minimum amount of 4781-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4781-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4781-0133
  • 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 4781-0133 available by request