8013-4241 Screening compound: 1-(2-{[(3,6-dichloro-2-pyridyl)carbonyl]amino}ethyl)-1-dodecylhexahydropyridinium

8013-4241 Screening compound: 1-(2-{[(3,6-dichloro-2-pyridyl)carbonyl]amino}ethyl)-1-dodecylhexahydropyridinium
8013-4241 Screening compound: 1-(2-{[(3,6-dichloro-2-pyridyl)carbonyl]amino}ethyl)-1-dodecylhexahydropyridinium alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4241
1-(2-{[(3,6-dichloro-2-pyridyl)carbonyl]amino}ethyl)-1-dodecylhexahydropyridinium

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

8013-4241

Molecular Formula

C25H42Cl2N3O (C25 H42 Cl2 N3 O)

Compound Name

1-(2-{[(3,6-dichloro-2-pyridyl)carbonyl]amino}ethyl)-1-dodecylhexahydropyridinium

IUPAC name

1-{2-[(36-dichloropyridin-2-yl)formamido]ethyl}-1-dodecylpiperidin-1-ium

SMILES

CCCCCCCCCCCC[N+]1(CCNC(c(nc(cc2)Cl)c2Cl)=O)CCCCC1

InChI

InChI=1S/C25H41Cl2N3O/c1-2-3-4-5-6-7-8-9-10-12-18-30(19-13-11-14-20-30)21-17-28-25(31)24-22(26)15-16-23(27)29-24/h15-16H,2-14,17-21H2,1H3/p+1

InChI Key

SQUAAOAOHYSTDH-UHFFFAOYSA-O

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

471.53

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.466

Distribution Coefficient, logD

7.464

Water Solubility, LogSw

-6.44

Polar Surface Area

34.895

Acid Dissociation Constant (pKa)

9.84

Base Dissociation Constant (pKb)

-3.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

76.00

8013-4241 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-4241 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4241?
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What is the minimum amount of 8013-4241 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4241
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4241
  • 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 8013-4241 available by request