Basic information
- CAS
104807-40-1- Standard SMILES
COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC- InChIKey
RPMBYDYUVKEZJA-UHFFFAOYSA-N- Molecular formula
- C36H62N4O2
- Average molar mass
- 582.9 g/mol
- Monoisotopic mass
- 582.48727723
Overview
Methoctramine is a tetramine that is N,N'-bis(6-aminohexyl)octane-1,8-diamine where the primary amino groups both carry 2-methoxybenzyl substituents. It has a role as a muscarinic antagonist. It is an aromatic ether and a tetramine. It is a conjugate base of a methoctramine(4+).
Names & identifiers
- Preferred name
- Methoctramine free base
- IUPAC
- N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine
- English name
- Methoctramine hydrochloride
- Molecular formula
- C36H62N4O2
- Molecular weight
- 582.9
Names & synonyms
Methoctramine free base104807-40-1NVJ76B897DCHEBI:73339J257.584AUNII-NVJ76B897DCHEMBL27673N1,N8-bis(6-(2-methoxybenzylamino)hexyl)octane-1,8-diamineN,N'-bis[6-[(2-Methoxyphenyl)methylamino]hexyl]octane-1,8-diamineN,N'-Bis(6-((2-methoxyphenyl)methylamino)hexyl)octane-1,8-diamineN,N'-Bis(6-(((2-methoxyphenyl)methyl)amino)hexyl)-1,8-octanediamine1,8-Octanediamine, N1,N8-bis(6-(((2-methoxyphenyl)methyl)amino)hexyl)-
Show more names
methoctramine4hclMethoctramine hydrochloride1,8-Octanediamine, N1,N8-bis[6-[[(2-methoxyphenyl)methyl]amino]hexyl]-N,N'-Bis[6-[[(2-methoxyphenyl)methyl]amino]hexyl]-1,8-octanediamine hydrochloride
3967-44-0NCGC00015626-01Lopac-M-105Lopac0_000862GTPL327orb3174339SCHEMBL11982296SCHEMBL29456771
Database identifiers
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 66.6 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 29
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 519
Physicochemical properties
- Boiling point
- 681.9 · 681.9±55.0 °C(Predicted)
- Density
- 0.977 · 0.977±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 2 O: · H2O: ≤5 mg/mL
- form
- solid
- pka
- 11.12 · 11.12±0.19(Predicted)
- color
- white
- FDA UNII
- 76 B897D · NVJ76B897D
Chemistry & industry
Suppliers1 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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