Basic information
- CAS
100811-79-8- Standard SMILES
CCCCOc1ccc(C(=O)SCC[NH+](CC)CC)cc1N.[Cl-]- InChIKey
LQGSNQGBQKDTKP-UHFFFAOYSA-N- Molecular formula
- C17H29ClN2O2S
- Average molar mass
- 360.9 g/mol
- Monoisotopic mass
- 360.163827
Names & identifiers
- Preferred name
- Benzoic acid, 3-amino-4-butoxythio-, S-(2-(diethylamino)ethyl) ester, monohydrochloride
- IUPAC
- 2-(3-amino-4-butoxybenzoyl)sulfanylethyl-diethylazanium chloride
Names & synonyms
100811-79-82-Diethylaminoethyl 3-amino-4-butoxythiolbenzoate hydrochloride3-Amino-4-butoxythiobenzoic acid S-(2-(diethylamino)ethyl) ester hydrochlorideBenzoic acid, 3-amino-4-butoxythio-, S-(2-(diethylamino)ethyl) ester, monohydrochlorideRefChem:327189
Database identifiers
- CAS
100811-79-8- PubChem CID
- 58016
Properties
Computed structural properties
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 311
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…