5586-2653 Screening compound: 1-(4-hydroxybut-2-yn-1-yl)-1-(3-phenylprop-2-yn-1-yl)piperidin-1-ium

5586-2653 Screening compound: 1-(4-hydroxybut-2-yn-1-yl)-1-(3-phenylprop-2-yn-1-yl)piperidin-1-ium
5586-2653 Screening compound: 1-(4-hydroxybut-2-yn-1-yl)-1-(3-phenylprop-2-yn-1-yl)piperidin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5586-2653
1-(4-hydroxybut-2-yn-1-yl)-1-(3-phenylprop-2-yn-1-yl)piperidin-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

5586-2653

Molecular Formula

C18H22NO (C18 H22 NO)

Compound Name

1-(4-hydroxybut-2-yn-1-yl)-1-(3-phenylprop-2-yn-1-yl)piperidin-1-ium

IUPAC name

1-(4-hydroxybut-2-yn-1-yl)-1-(3-phenylprop-2-yn-1-yl)piperidin-1-ium

SMILES

OCC#CC[N+]1(CC#Cc2ccccc2)CCCCC1

InChI

InChI=1S/C18H22NO/c20-17-8-7-15-19(13-5-2-6-14-19)16-9-12-18-10-3-1-4-11-18/h1,3-4,10-11,20H,2,5-6,13-17H2/q+1

InChI Key

XDJXIKAEERSEGT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00749428

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

268.38

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

3.126

Distribution Coefficient, logD

3.126

Water Solubility, LogSw

-2.92

Polar Surface Area

17.771

Acid Dissociation Constant (pKa)

15.49

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

5586-2653 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5586-2653 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5586-2653?
Check Price and Availability of 5586-2653, 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 5586-2653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5586-2653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5586-2653
  • 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 5586-2653 available by request