Basic information
- CAS
22064-27-3- Standard SMILES
CC[N+](C)(CC)CCOC(=O)C(O)(c1cccs1)C1CCCC1- InChIKey
NEMLPWNINZELKP-UHFFFAOYSA-N- Molecular formula
- C18H30NO3S+
- Average molar mass
- 340.5 g/mol
- Monoisotopic mass
- 340.19463999
Overview
Penthienate is a heteroarene.
Names & identifiers
- Preferred name
- Penthienate
- IUPAC
- 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium
- English name
- penthienate
- Molecular weight
- 0
Names & synonyms
PenthienatePenthienate ionPenthienate cation22064-27-36LCT38OJV9DTXSID808715332-((cyclopentylhydroxy-2-thienylacetyl)oxy)-N,N-diethyl-N-methylethanaminiumRefChem:171487DTXCID00819199(2-((2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetyl)oxy)ethyl)diethylmethylazanium2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazaniumPenthienate [BAN]
Show more names
2-[[2-Cyclopentyl-2-hydroxy-2-(2-thienyl)acetyl]oxy]-N,N-diethyl-N-methylethanaminium
UNII-6LCT38OJV9Ethanaminium, 2-((cyclopentylhydroxy-2-thienylacetyl)oxy)-N,N-diethyl-N-methyl-PENTHIENATE [WHO-DD]CHEMBL2110700SCHEMBL31393386CHEBI:135447DB13695NS00041376
Database identifiers
- CAS
22064-27-3- PubChem CID
- 6067
- DTXSID
DTXSID80871533- ChEMBL
CHEMBL2110700- ChEBI
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 1
- Complexity
- 394
Physicochemical properties
- FDA UNII
- 6 LCT38OJV9 · 6LCT38OJV9
Chemistry & industry
Pharmacology
ATC Code
A - Alimentary tract and metabolism
QA - Alimentary tract and metabolism
Additional notes
DefinitionChEBI: Penthienate is a heteroarene.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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