Memoquin , CAS No.616885-87-1

CAS: 616885-87-1 Cat. No.: M1293077 Formule: C₃₈H₅₆N₄O₄ Poids moléculaire: 632.9

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Type d'action

INHIBITOR

Noms et identifiants

Sourires canoniques

CCN(CCCCCCNC1=CC(=O)C(=CC1=O)NCCCCCCN(CC)CC2=CC=CC=C2OC)CC3=CC=CC=C3OC

IUPAC Name

2,5-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione

InChIKey

VPXVPJQOPRBXPO-UHFFFAOYSA-N

INCHI

1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-22,27-28,39-40H,5-10,15-18,23-26,29-30H2,1-4H3

Poids moléculaire

632.9

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Phenoxy compounds P-benzoquinones Methoxybenzenes Benzylamines Anisoles Aralkylamines Alkyl aryl ethers Vinylogous amides Trialkylamines Enamines Dialkylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Phenoxy compound - Benzylamine - P-benzoquinone - Phenol ether - Methoxybenzene - Phenylmethylamine - Quinone - Alkyl aryl ether - Aralkylamine - Vinylogous amide - Tertiary amine - Cyclic ketone - Tertiary aliphatic amine - Ketone - Secondary amine - Secondary aliphatic amine - Enamine - Ether - Amine - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 632.900 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 24
• Exact Mass: 632.43 Da
• Monoisotopic Mass: 632.43 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 864.000
• 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