1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)
Basic information
- CAS
21699-89-8- Standard SMILES
C#CC[NH+](C)C1CCCSc2ccccc21.O=C([O-])/C=C\C(=O)O- InChIKey
RZTRGOPJWRAWSK-BTJKTKAUSA-N- Molecular formula
- C18H21NO4S
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.11912932
Names & identifiers
- Preferred name
- 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)
- IUPAC
- (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium
Names & synonyms
1-BENZOTHIEPIN-5-AMINE, 2,3,4,5-TETRAHYDRO-N-METHYL-N-2-PROPYNYL-, MALEATE (1:1)21699-89-8RefChem:10549142,3,4,5-Tetrahydro-N-methyl-N-2-propynyl-1-benzothiepin-5-amine maleate5-(N-Propargylmethylamino)-2,3,4,5-tetrahydro-1-benzothiepin hydrogen maleate
Database identifiers
- CAS
21699-89-8- PubChem CID
- 6433792
Properties
Computed structural properties
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 397
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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