6042-0038 Screening compound: 1-[2-hydroxy-5-methyl-3-(3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)benzyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane

6042-0038 Screening compound: 1-[2-hydroxy-5-methyl-3-(3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)benzyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane
6042-0038 Screening compound: 1-[2-hydroxy-5-methyl-3-(3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)benzyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane alternative view

Chemical Structure Depiction of ChemDiv screening compound 6042-0038
1-[2-hydroxy-5-methyl-3-(3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)benzyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane

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

6042-0038

Molecular Formula

C21H34N8O (C21 H34 N8 O)

Compound Name

1-[2-hydroxy-5-methyl-3-(3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)benzyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane

IUPAC name

1-{[2-hydroxy-5-methyl-3-({1357-tetraazatricyclo[3.3.1.1^{37}]decan-1-ium-1-yl}methyl)phenyl]methyl}-1357-tetraazatricyclo[3.3.1.1^{37}]decan-1-ium

SMILES

Cc(cc1C[N+]2(CN(C3)C4)CN4CN3C2)cc(C[N+]2(CN(C3)C4)CN4CN3C2)c1O

InChI

InChI=1S/C21H33N8O/c1-18-2-19(4-28-12-22-6-23(13-28)8-24(7-22)14-28)21(30)20(3-18)5-29-15-25-9-26(16-29)11-27(10-25)17-29/h2-3H,4-17H2,1H3/q+1/p+1

InChI Key

QIXPGEPNMMBNEF-UHFFFAOYSA-O

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

2Cl-

Molecular Weight

414.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.639

Distribution Coefficient, logD

2.639

Water Solubility, LogSw

-2.22

Polar Surface Area

44.825

Acid Dissociation Constant (pKa)

11.78

Base Dissociation Constant (pKb)

0.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

71.40

6042-0038 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6042-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6042-0038?
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What is the minimum amount of 6042-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6042-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6042-0038
  • 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 6042-0038 available by request