Isoaminile citrateProduct ingredient for Isoaminile

Name
Isoaminile citrate
Drug Entry
Isoaminile

Isoaminile, an antitussive drug with a structure similar to methadone, is also an anticholinergic with both antimuscarinic and antinicotinic properties.

Accession Number
DBSALT002446
Structure
Synonyms
Not Available
UNII
27K34XSD46
CAS Number
28416-66-2
Weight
Average: 436.4987
Monoisotopic: 436.220951388
Chemical Formula
C22H32N2O7
InChI Key
ZXASMEUEMIIBDZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H24N2.C6H8O7/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-10,13-14H,11H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
IUPAC Name
2-hydroxypropane-1,2,3-tricarboxylic acid; 4-(dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile
SMILES
OC(=O)CC(O)(CC(O)=O)C(O)=O.CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1
ChemSpider
141941
ChEBI
31724
Predicted Properties
PropertyValueSource
Water Solubility0.0672 mg/mLALOGPS
logP3.44ALOGPS
logP3.63Chemaxon
logS-3.6ALOGPS
pKa (Strongest Basic)8.73Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area27.03 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity77.25 m3·mol-1Chemaxon
Polarizability28.9 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon