Basic information
- CAS
4795-09-9- Standard SMILES
C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)[N+](C)(C)C.[Cl-].[Cl-]- InChIKey
LNIIYILAFYOYDP-DMZQXVSVSA-L- Molecular formula
- C27H52Cl2N2
- Average molar mass
- 475.6 g/mol
- Monoisotopic mass
- 474.3507551
Names & identifiers
- Preferred name
- Ammonium, 5-alpha-pregnan-3-beta,20-alpha-ylenebis(trimethyl-, dichloride
- IUPAC
- [(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(trimethylazaniumyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-trimethylazanium dichloride
Names & synonyms
Ammonium, 5-alpha-pregnan-3-beta,20-alpha-ylenebis(trimethyl-, dichloride4795-09-9RefChem:1076842Malouetine dichlorideDTXSID309639725-alpha-Pregnan-3-beta,20-alpha-ylenebis(trimethylammonium chloride)Pregnane-3,20-diaminium, N,N,N,N',N',N'-hexamethyl-, dichloride, (3-beta,5-alpha,2S)-N~3~,N~3~,N~3~,N~20~,N~20~,N~20~-Hexamethylpregnane-3,20-bis(aminium) dichloride(20S)-N~3~,N~3~,N~3~,N~20~,N~20~,N~20~-Hexamethyl-5alpha-pregnane-3beta,20-bis(aminium) dichloride
Database identifiers
- CAS
4795-09-9- PubChem CID
- 199724
- DTXSID
DTXSID30963972
Properties
Computed structural properties
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 613
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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