bis(1,26-bis(2-methoxyphenyl)-2,9,18,25-tetraazahexacosane) hydrate tetrahydrochloride

• ChemBase ID: 132369
• Molecular Formular: C72H130Cl4N8O5
• Molecular Mass: 1329.6652
• Monoisotopic Mass: 1326.89183002
• SMILES: COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.O.Cl.Cl.Cl.Cl
• Canonical SMILES: COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.O.Cl.Cl.Cl.Cl
• InChI: InChI=1S/2C36H62N4O2.4ClH.H2O/c2*1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2;;;;;/h2*11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3;4*1H;1H2
• InChIKey: XIIINYPADNNZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1,26-bis(2-methoxyphenyl)-2,9,18,25-tetraazahexacosane) hydrate tetrahydrochloride
• IUPAC Traditional name: bis(1,26-bis(2-methoxyphenyl)-2,9,18,25-tetraazahexacosane) hydrate tetrahydrochloride
• Synonyms: Methoctramine tetrahydrochloride hydrate; N,N′-bis[6-[[(2-Methoxyphenyl)methyl]amino]hexyl]-1,8-octane diamine tetrahydrochloride hydrate; Methoctramine hydrate

Database IDs

• CAS Number: 104807-46-7(anhydrous)
• MDL Number: MFCD11045942
• PubChem SID: 24277850; 162226646
• PubChem CID: 71308551

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.622965
• LogD (pH = 7.4): -2.67058
• Log P: 7.1360316
• Molar Refractivity: 180.3562 cm^3
• Polarizability: 71.66876 Å^3
• Polar Surface Area: 66.58 Å^2
• Rotatable Bonds: 58
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: >20 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CHRM2(1129)

Product Information

• Purity: ≥97% (NMR)

DETAILS

Sigma Aldrich - M105

Biochem/physiol Actions
Methoctramine is a selective M2 muscarinic receptor antagonist at nM concentrations. At mM concentrations, methoctramine directly inhibits the high affinity GTPase activity of G proteins. The increase in calcium and arachidonic acid release were attenuated by the M2 receptor antagonist methoctramine, but not by the M3 receptor antagonist p-fluoro-hexahydro siladifenidol.