1499-0684 Screening compound: 1-[2-(decyloxy)-2-oxoethyl]-3-methyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazol-3-ium

1499-0684 Screening compound: 1-[2-(decyloxy)-2-oxoethyl]-3-methyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazol-3-ium
1499-0684 Screening compound: 1-[2-(decyloxy)-2-oxoethyl]-3-methyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 1499-0684
1-[2-(decyloxy)-2-oxoethyl]-3-methyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazol-3-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

1499-0684

Molecular Formula

C28H39N2O3 (C28 H39 N2 O3)

Compound Name

1-[2-(decyloxy)-2-oxoethyl]-3-methyl-2-[(4-methylphenoxy)methyl]-1H-1,3-benzodiazol-3-ium

IUPAC name

1-[2-(decyloxy)-2-oxoethyl]-3-methyl-2-[(4-methylphenoxy)methyl]-1H-13-benzodiazol-3-ium

SMILES

CCCCCCCCCCOC(Cn1c(cccc2)c2[n+](C)c1COc1ccc(C)cc1)=O

InChI

InChI=1S/C28H39N2O3/c1-4-5-6-7-8-9-10-13-20-32-28(31)21-30-26-15-12-11-14-25(26)29(3)27(30)22-33-24-18-16-23(2)17-19-24/h11-12,14-19H,4-10,13,20-22H2,1-3H3/q+1

InChI Key

GYPJLVSMXMRBEE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01037227

Chemical and Physical Properties

Saltdata

Cl-

Molecular Weight

451.63

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.751

Distribution Coefficient, logD

7.751

Water Solubility, LogSw

-5.64

Polar Surface Area

31.625

Acid Dissociation Constant (pKa)

20.98

Base Dissociation Constant (pKb)

-4.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

1499-0684 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1499-0684 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1499-0684?
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What is the minimum amount of 1499-0684 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1499-0684
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1499-0684
  • 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 1499-0684 available by request