Basic information
- CAS
114740-90-8- Standard SMILES
C[N+](C)(C)C1CCC(C(O)(c2cccs2)c2cccs2)CC1- InChIKey
VROKFRFJNZCFMH-UHFFFAOYSA-N- Molecular formula
- C18H26NOS2+
- Average molar mass
- 336.5 g/mol
- Monoisotopic mass
- 336.1455818
Names & identifiers
- Preferred name
- Methyl thihexinolium
- IUPAC
- [4-[hydroxy(dithiophen-2-yl)methyl]cyclohexyl]-trimethylazanium
Names & synonyms
Methyl thihexinoliumMethyl thihexinolium ionMethyl thihexinolium cationUNII-32760WGL8N32760WGL8N(4-(Hydroxydi-2-thienylmethyl)cyclohexyl)trimethylammonium114740-90-84-(Hydroxydi-2-thienylmethyl)-N,N,N-trimethylcyclohexanaminiumCyclohexanaminium, 4-(hydroxydi-2-thienylmethyl)-N,N,N-trimethyl-CHEMBL2111175Q27256147
Database identifiers
- CAS
114740-90-8- PubChem CID
- 23644
- ChEMBL
CHEMBL2111175- UNII
- 32760WGL8N
- Nikkaji
- J238.557K
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 76.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 1
- Complexity
- 358
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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