Trityl olMesartan acid , CAS No.761404-85-7

CAS: 761404-85-7 Cat. No.: T1012910 PubChem CID: 19036305

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=NN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)O)C(C)(C)O
• IUPAC Name: 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
• InChIKey: WBRMIXBFMUWHHX-UHFFFAOYSA-N
• INCHI: 1S/C43H40N6O3/c1-4-16-37-44-39(42(2,3)52)38(41(50)51)48(37)29-30-25-27-31(28-26-30)35-23-14-15-24-36(35)40-45-46-47-49(40)43(32-17-8-5-9-18-32,33-19-10-6-11-20-33)34-21-12-7-13-22-34/h5-15,17-28,52H,4,16,29H2,1-3H3,(H,50,51)
• Isomeric SMILES: CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=NN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)O)C(C)(C)O
• Alternate CAS: 761404-85-7
• PubChem CID: 19036305

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Biphenyls and derivatives Phenyltetrazoles and derivatives 1,2,4,5-tetrasubstituted imidazoles Carbonylimidazoles N-substituted imidazoles Tertiary alcohols Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triphenyl compound - Biphenyl - Phenyltetrazole - 1,2,4,5-tetrasubstituted imidazole - Imidazole-4-carbonyl group - Monocyclic benzene moiety - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Tetrazole - Tertiary alcohol - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• 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: 688.800 g/mol
• XLogP3: 8.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 688.316 Da
• Monoisotopic Mass: 688.316 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1080.000
• 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: 1