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Ethaverine hydrochloride - ≥99%, high purity , CAS No.985-13-7
Basic Description
Specifications & Purity
≥99%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Isoquinolines and derivatives
Subclass
Benzylisoquinolines
Intermediate Tree Nodes
Not available
Direct Parent
Benzylisoquinolines
Alternative Parents
Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzylisoquinoline - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Pyridinium - Heteroaromatic compound - Ether - Azacycle - Organic nitrogen compound - Organic salt - Organic chloride salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;hydrochloride
INCHI
InChI=1S/C24H29NO4.ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;/h9-12,14-16H,5-8,13H2,1-4H3;1H
InChIKey
UPUDVKWQBVIKBG-UHFFFAOYSA-N
Smiles
CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC.Cl
Isomeric SMILES
CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC.Cl
PubChem CID
5702159
Molecular Weight
431.96
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
431.900 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
10
Exact Mass
431.186 Da
Monoisotopic Mass
431.186 Da
Topological Polar Surface Area
49.800 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
462.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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