S400-0030 Screening compound: 7-[(1E)-1-{[4-(dimethylamino)phenyl]methylidene}-1H-inden-3-yl]-4,6-dinitro-2,1,3-benzoxadiazol-1-ium-1-olate

S400-0030 Screening compound: 7-[(1E)-1-{[4-(dimethylamino)phenyl]methylidene}-1H-inden-3-yl]-4,6-dinitro-2,1,3-benzoxadiazol-1-ium-1-olate
S400-0030 Screening compound: 7-[(1E)-1-{[4-(dimethylamino)phenyl]methylidene}-1H-inden-3-yl]-4,6-dinitro-2,1,3-benzoxadiazol-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound S400-0030
7-[(1E)-1-{[4-(dimethylamino)phenyl]methylidene}-1H-inden-3-yl]-4,6-dinitro-2,1,3-benzoxadiazol-1-ium-1-olate

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

S400-0030

Molecular Formula

C24H17N5O6 (C24 H17 N5 O6)

Compound Name

7-[(1E)-1-{[4-(dimethylamino)phenyl]methylidene}-1H-inden-3-yl]-4,6-dinitro-2,1,3-benzoxadiazol-1-ium-1-olate

IUPAC name

7-[(1E)-1-{[4-(dimethylamino)phenyl]methylidene}-1H-inden-3-yl]-46-dinitro-213-benzoxadiazol-1-ium-1-olate

SMILES

CN(C)c1ccc(/C=C2/c(cccc3)c3C(c(c3[n+]([O-])onc3c([N+]([O-])=O)c3)c3[N+]([O-])=O)=C2)cc1

InChI

InChI=1S/C24H17N5O6/c1-26(2)16-9-7-14(8-10-16)11-15-12-19(18-6-4-3-5-17(15)18)22-20(27(30)31)13-21(28(32)33)23-24(22)29(34)35-25-23/h3-13H,1-2H3

InChI Key

OQQTZZRHLVLGDQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27618236

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.43

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.956

Distribution Coefficient, logD

4.956

Water Solubility, LogSw

-4.83

Polar Surface Area

110.216

Acid Dissociation Constant (pKa)

30.86

Base Dissociation Constant (pKb)

3.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.30

References: we are preparing a list of scientific research reports with S400-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S400-0030?
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What is the minimum amount of S400-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S400-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S400-0030
  • 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 S400-0030 available by request