Di-8-ANEPPS - ≥95%(HPLC) , CAS No.157134-53-7

CAS: 157134-53-7 Cat. No.: D131135 Formula: C₃₆H₅₂N₂O₃S Molecular Weight: 592.875

GRADE & PURITY ≥95%(HPLC)

Synonyms

J-009381 | AS-74320 | Pyridinium,4-[2-[6-(dioctylamino)-2-naphthalenyl]ethenyl]-1-(3-sulfopropyl)-,inner salt | Pyridinium, 4-[2-[6-(dioctylamino)-2-naphthalenyl]ethenyl]-1-(3-sulfopropyl)-, inner salt | SCHEMBL21545296 | 3-[4-[(E)-2-[6-(dioctylamino)naph

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

J-009381 | AS-74320 | Pyridinium,4-[2-[6-(dioctylamino)-2-naphthalenyl]ethenyl]-1-(3-sulfopropyl)-,inner salt | Pyridinium, 4-[2-[6-(dioctylamino)-2-naphthalenyl]ethenyl]-1-(3-sulfopropyl)-, inner salt | SCHEMBL21545296 | 3-[4-[(E)-2-[6-(dioctylamino)naph

Specifications & Purity

≥95%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%(HPLC)

Names and Identifiers

Pubchem Sid

508810517

Canonical Smiles

CCCCCCCCN(CCCCCCCC)C1=CC2=C(C=C1)C=C(C=C2)C=CC3=CC=[N+](C=C3)CCCS(=O)(=O)[O-]

IUPAC Name

3-[4-[(E)-2-[6-(dioctylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate

InChIKey

IXFSUSNUALIXLU-UHFFFAOYSA-N

INCHI

1S/C36H52N2O3S/c1-3-5-7-9-11-13-25-38(26-14-12-10-8-6-4-2)36-21-20-34-30-33(18-19-35(34)31-36)17-16-32-22-27-37(28-23-32)24-15-29-42(39,40)41/h16-23,27-28,30-31H,3-15,24-26,29H2,1-2H3

Isomeric SMILES

CCCCCCCCN(CCCCCCCC)C1=CC2=C(C=C1)C=C(C=C2)/C=C/C3=CC=[N+](C=C3)CCCS(=O)(=O)[O-]

Molecular Weight

592.875

Reaxy-Rn

10624058

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10624058&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Styrenes Dialkylarylamines Pyridinium derivatives Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Styrene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Pyridine - Pyridinium - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Alkanesulfonic acid - Sulfonyl - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic zwitterion - Organic oxide - Organic oxygen compound - Amine - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 592.900 g/mol
• XLogP3: 10.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 20
• Exact Mass: 592.37 Da
• Monoisotopic Mass: 592.37 Da
• Topological Polar Surface Area: 72.700 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 789.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1