Basic information
- CAS
60-44-6- Standard SMILES
CC[N+](C)(CC)CCOC(=O)C(O)(c1cccs1)C1CCCC1.[Br-]- InChIKey
VWGJUXTWIWCQGL-UHFFFAOYSA-M- Molecular formula
- C18H30BrNO3S
- Average molar mass
- 420.4 g/mol
- Monoisotopic mass
- 419.11298
Names & identifiers
- Preferred name
- Penthienate Bromide
- IUPAC
- 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide
- English name
- 2-(alpha-cyclopentyl-alpha-2-thienylglycolloyloxy)ethyldiethyl(methyl)ammonium bromide
- Molecular formula
- C18H30BrNO3S
- Molecular weight
- 420.4047
Names & synonyms
PENTHIENATE BROMIDEMonodral bromide60-44-6MA4DVZ926ONSC-61814DTXSID60875110RefChem:928799DTXCID501013233200-478-2WIN 43692-Diethylaminoethyl 2-cyclopentyl-2-(2-thienyl)hydroxyacetate methobromideEINECS 200-478-2
Show more names
PenthienateWin-4369
NSC 61814Penthienate bromide [NF]UNII-MA4DVZ926OMonodralAmmonium, diethyl(2-hydroxyethyl)methyl-, alpha-cyclopentyl-2-thiopheneglycolate (ester)2-Diethylaminoethyl alpha-cyclopentyl-2-thiopheneglycolate methobromide2-(alpha-Cyclopentyl-alpha-2-thienylglycolloyloxy)ethyldiethyl(methyl)ammonium bromidealpha-Cyclopentyl-2-thiopheneglycolate diethyl(2-hydroxyethyl)methylammonium bromide
Database identifiers
- CAS
60-44-6- PubChem CID
- 6066
- DTXSID
DTXSID60875110- ChEMBL
CHEMBL2105315- UNII
- MA4DVZ926O
- EC Number
- 200-478-2
Properties
Computed structural properties
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 394
Physicochemical properties
- Melting point
- 124.6 ° · 124.6°
- color
- Pale-yellow crystals
- FDA UNII
- 4 DVZ926O · MA4DVZ926O
- ATC code
- 3 AB04 · A03AB04
- Toxicity
- 50 orl-mus: · LD50 orl-mus: 2080 mg/kg JPETAB 110,282,54
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 orl-mus: 2080 mg/kg JPETAB 110,282,54
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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