Tolterodine Dimer , CAS No.854306-72-2

CAS: 854306-72-2 Cat. No.: T970295 PubChem CID: 10074968

Storage

Room temperature

Specifiche

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

CC1=CC(=C(C=C1)O)C(CCN(CCC(C2=CC=CC=C2)C3=C(C=CC(=C3)C)O)C(C)C)C4=CC=CC=C4

IUPAC Name

2-[3-[[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol

InChIKey

OVJNATACTARGSL-UHFFFAOYSA-N

INCHI

1S/C35H41NO2/c1-25(2)36(21-19-30(28-11-7-5-8-12-28)32-23-26(3)15-17-34(32)37)22-20-31(29-13-9-6-10-14-29)33-24-27(4)16-18-35(33)38/h5-18,23-25,30-31,37-38H,19-22H2,1-4H3

Isomeri SMILES

CC1=CC(=C(C=C1)O)C(CCN(CCC(C2=CC=CC=C2)C3=C(C=CC(=C3)C)O)C(C)C)C4=CC=CC=C4

CAS alternativo

854306-72-2

PubChem CID

10074968

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Para cresols Toluenes Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Trialkylamines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - P-cresol - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Toluene - Phenol - Tertiary aliphatic amine - Tertiary amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 507.700 g/mol
• XLogP3: 8.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 11
• Exact Mass: 507.314 Da
• Monoisotopic Mass: 507.314 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 602.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1