6944-0118 Screening compound: 17-ethyl-1-(methoxycarbonyl)-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.0~2,10~.0~4,9~.0~13,18~]nonadeca-2(10),4,6,8,16-pentaene

6944-0118 Screening compound: 17-ethyl-1-(methoxycarbonyl)-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.0~2,10~.0~4,9~.0~13,18~]nonadeca-2(10),4,6,8,16-pentaene
6944-0118 Screening compound: 17-ethyl-1-(methoxycarbonyl)-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.0~2,10~.0~4,9~.0~13,18~]nonadeca-2(10),4,6,8,16-pentaene alternative view

Chemical Structure Depiction of ChemDiv screening compound 6944-0118
17-ethyl-1-(methoxycarbonyl)-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.0~2,10~.0~4,9~.0~13,18~]nonadeca-2(10),4,6,8,16-pentaene

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

6944-0118

Molecular Formula

C22H27N2O2 (C22 H27 N2 O2)

Compound Name

17-ethyl-1-(methoxycarbonyl)-13-methyl-3-aza-13-azoniapentacyclo[13.3.1.0~2,10~.0~4,9~.0~13,18~]nonadeca-2(10),4,6,8,16-pentaene

IUPAC name

17-ethyl-1-(methoxycarbonyl)-13-methyl-313-diazapentacyclo[13.3.1.0^{210}.0^{49}.0^{1318}]nonadeca-2(10)46816-pentaen-13-ium

SMILES

CCC1=CC(C2)C[N+](C)(CC3)C1C2(C(OC)=O)c1c3c(cccc2)c2[nH]1

InChI

InChI=1S/C22H27N2O2/c1-4-15-11-14-12-22(21(25)26-3)19-17(9-10-24(2,13-14)20(15)22)16-7-5-6-8-18(16)23-19/h5-8,11,14,20,23H,4,9-10,12-13H2,1-3H3/q+1

InChI Key

XIAWUIAHZLTISQ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

351.47

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.778

Distribution Coefficient, logD

3.778

Water Solubility, LogSw

-4.17

Polar Surface Area

31.230

Acid Dissociation Constant (pKa)

18.70

Base Dissociation Constant (pKb)

-3.39

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

50.00

6944-0118 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 6944-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6944-0118?
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What is the minimum amount of 6944-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6944-0118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6944-0118
  • 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 6944-0118 available by request