Sulfuric acid--N,N-dimethyl-3-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)propan-1-amine (1/1)
Basic information
- CAS
37014-83-8- Standard SMILES
C[NH+](C)CCCC1(c2ccccc2)CCCSc2ccccc21.O=S(=O)([O-])O- InChIKey
UGDNRBHZCNXAAT-UHFFFAOYSA-N- Molecular formula
- C21H29NO4S2
- Average molar mass
- 423.6 g/mol
- Monoisotopic mass
- 423.15380075
Names & identifiers
- Preferred name
- Sulfuric acid--N,N-dimethyl-3-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)propan-1-amine (1/1)
- IUPAC
- dimethyl-[3-(5-phenyl-3,4-dihydro-2H-1-benzothiepin-5-yl)propyl]azanium;hydrogen sulfate
Names & synonyms
37014-83-8DTXSID80958191Sulfuric acid--N,N-dimethyl-3-(5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)propan-1-amine (1/1)RefChem:1099276DTXCID5013861052,3,4,5-Tetrahydro-N,N-dimethyl-5-phenyl-1-benzothiepin-5-propanamine sulfate1-Benzothiepin-5-propanamine, 2,3,4,5-tetrahydro-N,N-dimethyl-5-phenyl-, sulfate (1:1)5-(3-Dimethylaminopropyl)-5-phenyl-2,3,4,5-tetrahydro-1-benzothiepin hydrogen sulfate
Database identifiers
- CAS
37014-83-8- PubChem CID
- 37606
Properties
Computed structural properties
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 426
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Compound notes
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