Rsm-932A - ≥98% , CAS No.850807-63-5

CAS: 850807-63-5 Cat. No.: R1261710 Molecular Weight: 877.5

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C1=CC=C(C=C1)Cl)C2=CC=[N+](C3=CC=CC=C32)CC4=CC=C(C=C4)C5=CC=C(C=C5)C[N+]6=CC=C(C7=CC=CC=C76)N(C)C8=CC=C(C=C8)Cl.[Br-].[Br-]
• IUPAC Name: 1-[[4-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine;dibromide
• InChIKey: DGBVSSXGHKAASQ-UHFFFAOYSA-L
• INCHI: 1S/C46H38Cl2N4.2BrH/c1-49(39-23-19-37(47)20-24-39)43-27-29-51(45-9-5-3-7-41(43)45)31-33-11-15-35(16-12-33)36-17-13-34(14-18-36)32-52-30-28-44(42-8-4-6-10-46(42)52)50(2)40-25-21-38(48)22-26-40;;/h3-30H,31-32H2,1-2H3;2*1H/q+2;;/p-2
• Molecular Weight: 877.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass 1-benzylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: 1-benzylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzylquinolines
• Alternative Parents: Biphenyls and derivatives Alkyldiarylamines 4-aminoquinolines Aniline and substituted anilines Chlorobenzenes Aminopyridines and derivatives Pyridinium derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzylquinoline - Biphenyl - Alkyldiarylamine - Aminoquinoline - 4-aminoquinoline - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Aminopyridine - Chlorobenzene - Halobenzene - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Pyridinium - Pyridine - Heteroaromatic compound - Tertiary amine - Azacycle - Organohalogen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organic bromide salt - Organochloride - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzylquinolines. These are organic aromatic compounds containing a quinoline that is substituted at the 1-position by a benzyl group.
• 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: 877.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 876.082 Da
• Monoisotopic Mass: 874.084 Da
• Topological Polar Surface Area: 14.200 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 990.000
• 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: 3

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