Win-3800
Basic information
- CAS
100811-80-1- Standard SMILES
CCCCOc1cc(N)ccc1C(=O)SCC[NH+](CC)CC.[Cl-]- InChIKey
MOYXUPSBGLYMCD-UHFFFAOYSA-N- Molecular formula
- C17H29ClN2O2S
- Average molar mass
- 360.9 g/mol
- Monoisotopic mass
- 360.163827
Names & identifiers
- Preferred name
- Win-3800
- IUPAC
- 2-(4-amino-2-butoxybenzoyl)sulfanylethyl-diethylazanium chloride
Names & synonyms
WIN 3800100811-80-1WIN-38004-Amino-2-butoxythiobenzoic acid S-(2-(diethylamino)ethyl) ester hydrochlorideBenzoic acid, 4-amino-2-butoxythio-, S-(2-(diethylamino)ethyl) ester, monohydrochlorideRefChem:3883922-[(4-amino-2-butoxybenzoyl)sulfanyl]-n,n-diethylethanaminium chloride
Database identifiers
- CAS
100811-80-1- PubChem CID
- 58018
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
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Compound notes
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