0116-0041 Screening compound: N~1~-[9-[2-(ethoxycarbonyl)phenyl]-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yliden]-1-ethanaminium

0116-0041 Screening compound: N~1~-[9-[2-(ethoxycarbonyl)phenyl]-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yliden]-1-ethanaminium
0116-0041 Screening compound: N~1~-[9-[2-(ethoxycarbonyl)phenyl]-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yliden]-1-ethanaminium alternative view

Chemical Structure Depiction of ChemDiv screening compound 0116-0041
N~1~-[9-[2-(ethoxycarbonyl)phenyl]-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yliden]-1-ethanaminium

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

0116-0041

Molecular Formula

C28H31N2O3 (C28 H31 N2 O3)

Compound Name

N~1~-[9-[2-(ethoxycarbonyl)phenyl]-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yliden]-1-ethanaminium

IUPAC name

N-[(3E)-9-[2-(ethoxycarbonyl)phenyl]-6-(ethylamino)-27-dimethyl-3H-xanthen-3-ylidene]ethan-1-aminium

SMILES

CCNc(c(C)c1)cc(O2)c1C(c(cccc1)c1C(OCC)=O)=C(C=C1C)C2=C/C1=[NH+]\CC

InChI

InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3/p+1

InChI Key

IWWWBRIIGAXLCJ-UHFFFAOYSA-O

MDL Number (MFCD)

MFCD00804728

Chemical and Physical Properties

Saltdata

C6H5COO-

Molecular Weight

443.57

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.284

Distribution Coefficient, logD

6.284

Water Solubility, LogSw

-5.60

Polar Surface Area

46.937

Acid Dissociation Constant (pKa)

20.27

Base Dissociation Constant (pKb)

4.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.57

0116-0041 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 0116-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0116-0041?
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What is the minimum amount of 0116-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0116-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0116-0041
  • 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 0116-0041 available by request