CY7 - ≥95% , CAS No.943298-08-6

CAS: 943298-08-6 Cat. No.: C196722 Formula: C₃₅H₄₂N₂O₈S₂ Molecular Weight: 682.85

GRADE & PURITY ≥95%

Synonyms

Sulfo-Cyanine7 | 2-[7-[1-(5-Carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3,5-heptatrien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-3H-indolium inner salt

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Sulfo-Cyanine7 | 2-[7-[1-(5-Carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3,5-heptatrien-1-yl]-1-ethyl-3,3-dimethyl-5-sulfo-3H-indolium inner salt

Specifications & Purity

≥95%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

Pubchem Sid

488202568

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202568

Canonical Smiles

CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)O)(C)C

IUPAC Name

2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

InChIKey

CZWUESRDTYLNDE-UHFFFAOYSA-N

INCHI

1S/C35H42N2O8S2/c1-6-36-29-20-18-25(46(40,41)42)23-27(29)34(2,3)31(36)15-11-8-7-9-12-16-32-35(4,5)28-24-26(47(43,44)45)19-21-30(28)37(32)22-14-10-13-17-33(38)39/h7-9,11-12,15-16,18-21,23-24H,6,10,13-14,17,22H2,1-5H3,(H2-,38,39,40,41,42,43,44,45)

Isomeric SMILES

CCN1C2=C(C=C(C=C2)S(=O)(=O)[O-])C(C1=CC=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CCCCCC(=O)O)(C)C

Molecular Weight

682.85

Reaxy-Rn

20039749

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20039749&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: 1-sulfo,2-unsubstituted aromatic compounds Tertiary alkylarylamines Medium-chain fatty acids Amino fatty acids Heterocyclic fatty acids Benzenoids Sulfonyls Organosulfonic acids Amino acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Monocarboxylic acids and derivatives Enamines Carboxylic acids Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Tertiary aliphatic/aromatic amine - Medium-chain fatty acid - Amino fatty acid - Heterocyclic fatty acid - Fatty acyl - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amino acid or derivatives - Amino acid - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Enamine - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Amine - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

• Solubility: soluble in water
• Sensitivity: Light sensitive
• Molecular Weight: 682.800 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 682.238 Da
• Monoisotopic Mass: 682.238 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1510.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 4
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1