Benzeneacetonitrile, alpha-(2-(dimethylamino)propyl)-alpha-(1-methylethyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Basic information
- CAS
28416-66-2- Standard SMILES
CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
ZXASMEUEMIIBDZ-UHFFFAOYSA-N- Molecular formula
- C22H32N2O7
- Average molar mass
- 436.5 g/mol
- Monoisotopic mass
- 436.22095136
Overview
Isoaminile citrate is a carbonyl compound.
Names & identifiers
- Preferred name
- Benzeneacetonitrile, alpha-(2-(dimethylamino)propyl)-alpha-(1-methylethyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
- IUPAC
- 4-(dimethylamino)-2-phenyl-2-propan-2-ylpentanenitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
- English name
- (3-cyano-2-methyl-3-phenylhexane-5-yl)dimethylammonium dihydrogen (2-hydroxypropane-1,2,3-tricarboxylate)
- Molecular formula
- C22H32N2O7
- Molecular weight
- 436.49868
Names & synonyms
Isoaminile citrate28416-66-2Perocan27K34XSD46DTXSID60925346RefChem:916870DTXCID701354176249-011-4Benzeneacetonitrile, alpha-(2-(dimethylamino)propyl)-alpha-(1-methylethyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)ISOAMINILECITRATE126-10-3Isoaminile citrate [JAN]
Show more names
Peracon
Isoaminile (citrate)(3-Cyano-2-methyl-3-phenylhexane-5-yl)dimethylammonium dihydrogen (2-hydroxypropane-1,2,3-tricarboxylate)4-(dimethylamino)-2-phenyl-2-propan-2-ylpentanenitrile;2-hydroxypropane-1,2,3-tricarboxylic acidPerocan citrateIsoaminile citrate (JAN)EINECS 249-011-4UNII-27K34XSD46alfa-Isopropyl-beta-dimethylaminopropyl-phenylacetonytrile citrate
Database identifiers
- CAS
28416-66-2- PubChem CID
- 161602
- DTXSID
DTXSID60925346- ChEBI
CHEBI:31724- UNII
- 27K34XSD46
- EC Number
- 249-011-4
Properties
Computed structural properties
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 521
Physicochemical properties
- Melting point
- 63 · 63-64°
- color
- 2 O/EtOH · Crystals from Et2O/EtOH
- FDA UNII
- 27 K34XSD46 · 27K34XSD46
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 250 mg/kg KSRNAM 5,2212,71
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-rat: 250 mg/kg KSRNAM 5,2212,71
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that suppress cough. They act centrally on the medullary cough center. EXPECTORANTS, also used in the treatment of cough, act locally.
Additional notes
DefinitionChEBI: Isoaminile citrate is a carbonyl compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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