Isometheptene Hydrochloride
Basic information
- CAS
6168-86-1- Standard SMILES
CNC(C)CCC=C(C)C.Cl- InChIKey
AUERTJOCDMCUAL-UHFFFAOYSA-N- Molecular formula
- C9H20ClN
- Average molar mass
- 177.71 g/mol
- Monoisotopic mass
- 177.1284273
Overview
See also: Isometheptene (has active moiety).
Names & identifiers
- Preferred name
- Isometheptene Hydrochloride
- IUPAC
- N,6-dimethylhept-5-en-2-amine;hydrochloride
- English name
- (1,5-dimethylhex-4-enyl)methylammonium chloride
- Molecular formula
- C9H20ClN
- Molecular weight
- 177.7148
Names & synonyms
Isometheptene hydrochloride6168-86-1Isomethepdrine chlorideIsometheptene HCl(1,5-Dimethylhex-4-enyl)methylammonium chloride2-Methylaminoisooctane hydrochlorideDTXSID9046869UNII-9Z4CJC3O5FEINECS 228-211-59Z4CJC3O5FNSC 13066NSC-13066
Show more names
Dimethylheptene methylamine hydrochlorideN,6-dimethylhept-5-en-2-amine,hydrochlorideDiMethylheptene MethylaMine HCl (IsoMetheptene HCl)Isometheptene HCl (Dimethylheptene Methylamine HCl)5-Hepten-2-amine,N,6-dimethyl-, hydrochloride (1:1)Isometheptene Hydrochloride DISCONTINUED PLEASE SEE I821325
Methylamino-methylheptene hydrochloride5-Hepten-2-amine, N,6-dimethyl-, hydrochloride4-HEXENYLAMINE, N,1,5-TRIMETHYL-, HYDROCHLORIDEN,1,5-Trimethyl-4-hexenylamine hydrochlorideDTXCID7026869NSC13066ISOMETHEPTENE HYDROCHLORIDE [MI]ISOMETHEPTENE HYDROCHLORIDE [MART.]
Database identifiers
- CAS
6168-86-1- PubChem CID
- 22549
- DTXSID
DTXSID9046869- ChEMBL
CHEMBL2105026- UNII
- 9Z4CJC3O5F
- EC Number
- 228-211-5
Properties
Computed structural properties
- Topological polar surface area
- 12 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 101
Physicochemical properties
- Melting point
- 68 · 68-69°
- color
- Hygroscopic powder
- FDA UNII
- 9 Z4CJC3O5F · 9Z4CJC3O5F
- Toxicity
- 50 in · LD50 in mice (mg/kg): 17.5 i.v.; 171 s.c. (Walton)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 in mice (mg/kg): 17.5 i.v.; 171 s.c. (Walton)
Chemistry & industry
Applications
Usesctin (Knoll).
UsesIsometheptene Hydrochloride or Octin (6-(methylamino)-2-methyl-2-heptene) is a drug whose depressing effect on smooth musculature has some resemblance to that of Papaverine(P190500),a smooth muscle relaxant found in opium.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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