Trimethaphan , CAS No.7728-39-4

CAS: 7728-39-4 Cat. No.: T667872 Molecular Weight: 365.5 PubChem CID: 23576

Synonyms

TRIMETHAPHAN | Trimetaphan | Thimethaphan | Trimetaphanum | Trimethaphan ion | Trimethaphan cation | CHEBI:9728 | 6G8X656T45 | 1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium | UNII-6G8X656T45 | 1,3-DIBENZYL-2-OXODECAHYDROTHIENO(1'

Storage

Room temperature

Specifications

Synonyms

TRIMETHAPHAN | Trimetaphan | Thimethaphan | Trimetaphanum | Trimethaphan ion | Trimethaphan cation | CHEBI:9728 | 6G8X656T45 | 1, 3-dibenzyl-2-oxodecahydrothieno[1', 2':1, 2]thieno[3, 4-d]imidazol-5-ium | UNII-6G8X656T45 | 1, 3-DIBENZYL-2-OXODECAHYDROTHIENO(1'

Storage

Room temperature

Product Properties

• ALogP: 3.6

Names and Identifiers

• Canonical Smiles: C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5
• IUPAC Name: 3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
• InChIKey: CHQOEHPMXSHGCL-UHFFFAOYSA-N
• INCHI: 1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1
• Isomeric SMILES: C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5
• PubChem CID: 23576
• Molecular Weight: 365.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienoimidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienoimidazolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienoimidazolidines
• Alternative Parents: Imidazolidinones Benzene and substituted derivatives Thiophenes Thiolanes Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienoimidazolidine - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Imidazolidine - Thiolane - Thiophene - Carbonic acid derivative - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienoimidazolidines. These are heterocyclic compounds containing a thiophene ring fused to an imidazolidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Imidazolidine is 5-membered saturated ring of three carbon atoms, and two nitrogen centers at the 1- and 3-positions.
• External Descriptors: sulfonium compound

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

Associated Targets(Human)

CHRNA1 Tclin Acetylcholine receptor protein alpha chain (98 Activities)

Discover Target: CHRNA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 365.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 365.169 Da
• Monoisotopic Mass: 365.169 Da
• Topological Polar Surface Area: 24.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 1
• Complexity: 514.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1