Demexiptiline hydrochloride , CAS No.18059-99-9

CAS: 18059-99-9 Cat. No.: D1236958 EC Number: 241-969-1 PubChem CID: 6917854

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CNCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31.Cl
• IUPAC Name: N-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylideneamino)oxyethanamine;hydrochloride
• InChIKey: MZTHMUGFMPRTIK-UHFFFAOYSA-N
• INCHI: 1S/C18H18N2O.ClH/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18;/h2-11,19H,12-13H2,1H3;1H
• Isomeric SMILES: CNCCON=C1C2=CC=CC=C2C=CC3=CC=CC=C31.Cl
• Alternate CAS: 18059-99-9
• PubChem CID: 6917854
• MeSH Entry Terms: 5H-dibenxo(a,d)cyclohepten-5-one O-(2-(methylamino)ethyl)oxime;demexiptiline;demexiptiline hydrochloride

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenoids
• Alternative Parents: Dialkylamines Organopnictogen compounds Organooxygen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzenoid - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 314.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 314.119 Da
• Monoisotopic Mass: 314.119 Da
• Topological Polar Surface Area: 33.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 363.000
• 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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