Lotusine , CAS No.6871-67-6

CAS: 6871-67-6 Cat. No.: L1331997 PubChem CID: 5274587

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)O)C
• IUPAC Name: (1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol
• InChIKey: ZKTMLINFIQCERN-QGZVFWFLSA-O
• INCHI: 1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1
• Isomeric SMILES: C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)O)C
• Alternate CAS: 6871-67-6
• PubChem CID: 5274587
• MeSH Entry Terms: lotusine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Benzylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Benzylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylisoquinolines
• Alternative Parents: Tetrahydroisoquinolines Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Tetraalkylammonium salts Azacyclic compounds Organopnictogen compounds Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Tetrahydroisoquinoline - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Azacycle - Ether - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic salt - Organic cation - 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: isoquinolines

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: 314.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 314.176 Da
• Monoisotopic Mass: 314.176 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 1
• Complexity: 392.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1