Basic information
- CAS
17989-37-6- Standard SMILES
CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1cccs1- InChIKey
RJXJTISGMQDIAQ-UHFFFAOYSA-N- Molecular formula
- C19H26NO3S+
- Average molar mass
- 348.5 g/mol
- Monoisotopic mass
- 348.16333986
Overview
RN given refers to bromide; structure in Negwer, 5th ed, #4080
Names & identifiers
- Preferred name
- Oxitefonium
- IUPAC
- diethyl-[2-(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)oxyethyl]-methylazanium
Names & synonyms
OxitefoniumOxitefonium ionOxitefonium cation7QZW6V0L1F17989-37-6RefChem:168954UNII-7QZW6V0L1Fdiethyl-[2-(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)oxyethyl]-methylazaniumCHEMBL2111008SCHEMBL29388802Q27268728DIETHYL(2-HYDROXYETHYL)METHYLAMMONIUM .ALPHA.-PHENYL-2-THIOPHENEGLYCOLATE
Show more names
ETHANAMINIUM, N,N-DIETHYL-2-((2-HYDROXY-2-PHENYL-2-(2-THIENYL)ACETYL)OXY)-N-METHYL-
Database identifiers
- CAS
17989-37-6- PubChem CID
- 71892
- ChEMBL
CHEMBL2111008- UNII
- 7QZW6V0L1F
- Nikkaji
- J281.636I
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 1
- Complexity
- 407
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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