3037-0168 Screening compound: 1,2-dimethyl-5-{2-[4-(propan-2-yl)benzenesulfonyl]ethyl}pyridin-1-ium

3037-0168 Screening compound: 1,2-dimethyl-5-{2-[4-(propan-2-yl)benzenesulfonyl]ethyl}pyridin-1-ium
3037-0168 Screening compound: 1,2-dimethyl-5-{2-[4-(propan-2-yl)benzenesulfonyl]ethyl}pyridin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 3037-0168
1,2-dimethyl-5-{2-[4-(propan-2-yl)benzenesulfonyl]ethyl}pyridin-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

3037-0168

Molecular Formula

C18H24NO2S (C18 H24 NO2 S)

Compound Name

1,2-dimethyl-5-{2-[4-(propan-2-yl)benzenesulfonyl]ethyl}pyridin-1-ium

IUPAC name

12-dimethyl-5-{2-[4-(propan-2-yl)benzenesulfonyl]ethyl}pyridin-1-ium

SMILES

CC(C)c(cc1)ccc1S(CCc1c[n+](C)c(C)cc1)(=O)=O

InChI

InChI=1S/C18H24NO2S/c1-14(2)17-7-9-18(10-8-17)22(20,21)12-11-16-6-5-15(3)19(4)13-16/h5-10,13-14H,11-12H2,1-4H3/q+1

InChI Key

KMVSKDJGJANZMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00403828

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

318.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.601

Distribution Coefficient, logD

3.601

Water Solubility, LogSw

-3.54

Polar Surface Area

31.265

Acid Dissociation Constant (pKa)

20.53

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

3037-0168 in Drug Discovery

Included in Screening Libraries

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

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 3037-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3037-0168?
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What is the minimum amount of 3037-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3037-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3037-0168
  • 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 3037-0168 available by request