Plerixafor octahydrobromide - ≥98% , CAS No.155148-32-6

CAS: 155148-32-6 Cat. No.: P733440 分子式: C₂₈H₆₂Br₈N₈ 分子量: 1150.13 PubChem CID: 53400904

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3.Br.Br.Br.Br.Br.Br.Br.Br
• IUPAC Name: 1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane;octahydrobromide
• InChIKey: FEYQTTMXGSTWFL-UHFFFAOYSA-N
• INCHI: 1S/C28H54N8.8BrH/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H
• 異性体SMILES: C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3.Br.Br.Br.Br.Br.Br.Br.Br
• PubChem CID: 53400904
• 分子量: 1150.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Hydrobromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Tertiary amine - Tertiary aliphatic amine - Secondary aliphatic amine - Secondary amine - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Hydrobromide - Aromatic heteromonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 1150.100 g/mol
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 1149.85 Da
• Monoisotopic Mass: 1141.86 Da
• Topological Polar Surface Area: 78.700 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 456.000
• 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: 9

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