Elbanizine - ≥98% , CAS No.110629-41-9

CAS: 110629-41-9 Cat. No.: E1334131 PubChem CID: 208913

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: CC1=CC(=C(C(=N1)C)[N+](=O)[O-])NCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4
• IUPAC Name: N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,6-dimethyl-3-nitropyridin-4-amine
• InChIKey: QMCHYTVPUAJEMM-UHFFFAOYSA-N
• INCHI: 1S/C26H31N5O2/c1-20-19-24(25(31(32)33)21(2)28-20)27-13-14-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,26H,13-18H2,1-2H3,(H,27,28)
• 異性体SMILES: CC1=CC(=C(C(=N1)C)[N+](=O)[O-])NCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4
• 代替CAS番号: 110629-41-9
• PubChem CID: 208913

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Nitroaromatic compounds Secondary alkylarylamines N-alkylpiperazines Methylpyridines Aralkylamines Aminopyridines and derivatives Heteroaromatic compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Nitroaromatic compound - Secondary aliphatic/aromatic amine - N-alkylpiperazine - Aralkylamine - Methylpyridine - Aminopyridine - Piperazine - Pyridine - 1,4-diazinane - Heteroaromatic compound - Organic nitro compound - Tertiary amine - C-nitro compound - Tertiary aliphatic amine - Azacycle - Secondary amine - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Amine - Organic zwitterion - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 445.600 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 445.248 Da
• Monoisotopic Mass: 445.248 Da
• Topological Polar Surface Area: 77.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 576.000
• 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