Water-soluble tetrazolium-5 - Biochemical, Biological Stain , CAS No.178925-55-8

CAS: 178925-55-8 Cat. No.: W113063 Molecular Weight: 1331.36 PubChem CID: 15250600

GRADE & PURITY Biochemical, Biological Stain

Synonyms

AC-36407 | Disodium 2,2',2'',2'''-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis{[3-(1,3-benzothiazol-2-yl)-2H-tetrazol-3-ium-2,5-diyl]-4,1-phenylenecarbonylnitrilo}]tetra(ethane-1-sulfonate) | AKOS015903155 | WST-5 | disodium;2-[[4-[2-(1,3-benzothiazol-2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-36407 | Disodium 2, 2', 2'', 2'''-[(3, 3'-dimethoxy[1, 1'-biphenyl]-4, 4'-diyl)bis{[3-(1, 3-benzothiazol-2-yl)-2H-tetrazol-3-ium-2, 5-diyl]-4, 1-phenylenecarbonylnitrilo}]tetra(ethane-1-sulfonate) | AKOS015903155 | WST-5 | disodium;2-[[4-[2-(1, 3-benzothiazol-2-

Specifications & Purity

Biochemical, Biological Stain

Storage

Room temperature

Shipped In

Normal

Grade

Biochemical, Biological Stain

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N3N=C(N=[N+]3C4=NC5=CC=CC=C5S4)C6=CC=C(C=C6)C(=O)N(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-])OC)N7N=C(N=[N+]7C8=NC9=CC=CC=C9S8)C1=CC=C(C=C1)C(=O)N(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;2-[[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-[bis(2-sulfonatoethyl)carbamoyl]phenyl]tetrazol-3-ium-2-yl]-3-methoxyphenyl]-2-methoxyphenyl]tetrazol-2-ium-5-yl]benzoyl]-(2-sulfonatoethyl)amino]ethanesulfonate
• InChIKey: XAZMYOQLNVTRPS-UHFFFAOYSA-L
• INCHI: 1S/C52H46N12O16S6.2Na/c1-79-43-31-37(19-21-41(43)61-55-47(57-63(61)51-53-39-7-3-5-9-45(39)81-51)33-11-15-35(16-12-33)49(65)59(23-27-83(67,68)69)24-28-84(70,71)72)38-20-22-42(44(32-38)80-2)62-56-48(58-64(62)52-54-40-8-4-6-10-46(40)82-52)34-13-17-36(18-14-34)50(66)60(25-29-85(73,74)75)26-30-86(76,77)78;;/h3-22,31-32H,23-30H2,1-2H3,(H2-2,67,68,69,70,71,72,73,74,75,76,77,78);;/q;2*+1/p-2
• Isomeric SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N3N=C(N=[N+]3C4=NC5=CC=CC=C5S4)C6=CC=C(C=C6)C(=O)N(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-])OC)N7N=C(N=[N+]7C8=NC9=CC=CC=C9S8)C1=CC=C(C=C1)C(=O)N(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+]
• PubChem CID: 15250600
• Molecular Weight: 1331.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenyltetrazoles and derivatives Benzamides Benzothiazoles Methoxyanilines Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Alkanesulfonic acids Sulfonyls Heteroaromatic compounds Tertiary carboxylic acid amides Thiazoles Organosulfonic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Organic sodium salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Phenyltetrazole - Benzamide - Benzoic acid or derivatives - 1,3-benzothiazole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Benzoyl - Alkyl aryl ether - Heteroaromatic compound - Azole - Alkanesulfonic acid - Thiazole - Tetrazole - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic alkali metal salt - Azacycle - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 1331.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 19
• Exact Mass: 1330.11 Da
• Monoisotopic Mass: 1330.11 Da
• Topological Polar Surface Area: 473.000 Ų
• Heavy Atom Count: 88
• Formal Charge: 0
• Complexity: 2440.000
• 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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