Basic information
- CAS
117038-70-7- Standard SMILES
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-n1nc(C(=O)Nc2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC- InChIKey
CFBVWCHTNQHZLT-UHFFFAOYSA-N- Molecular formula
- C22H17N7O13S2
- Average molar mass
- 651.5 g/mol
- Monoisotopic mass
- 651.03257597
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxide
- IUPAC
- 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)tetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate
Names & synonyms
Xtt tetrazolium117038-70-72,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-2H-tetrazolium hydroxideG6SHJ3NX672,3-bis (2-methoxy-4-nitro-5-sulfophenyl)-2h-tetrazolium-5-carboxanilideRefChem:814912,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-2H-tetrazolium inner saltCHEMBL3546154SCHEMBL29393905SCHEMBL316830512H-Tetrazolium, 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-((phenylamino)carbonyl)-, hydroxide, inner salt2H-Tetrazolium, 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-, inner salt
Database identifiers
- CAS
117038-70-7- PubChem CID
- 5704
- ChEMBL
CHEMBL3546154- UNII
- G6SHJ3NX67
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 302 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 7
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,260
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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