| CAS Number | 376591-03-6 |
| Catalog Number | AG00CHJA(AGN-PC-0WNHAY) |
| Chemical Name | 2,3-Bis(4-methylphenyl)-5-(4-cyanophenyl)tetrazolium Chloride |
| IUPAC Name | 4-[2,3-bis(4-methylphenyl)tetrazol-2-ium-5-yl]benzonitrile;chloride |
| InChI | InChI=1S/C22H18N5.ClH/c1-16-3-11-20(12-4-16)26-24-22(19-9-7-18(15-23)8-10-19)25-27(26)21-13-5-17(2)6-14-21;/h3-14H,1-2H3;1H/q+1;/p-1 |
| InChI Key | MEDRXJSBVPMSHT-UHFFFAOYSA-M |
| MDL Number | MFCD00060130 |
| Molecular Formula | C22H18ClN5 |
| Molecular Weight | 387.8648 |
| SMILES | [Cl-].CC1=CC=C(C=C1)N1N=C(N=[N+]1C1=CC=C(C)C=C1)C1=CC=C(C=C1)C#N |
| Synonyms | 2,3-Bis(4-methylphenyl)-5-(4-cyanophenyl)tetrazolium Chloride,
376591-03-6,
SCHEMBL918572,
MFCD00060130,
2,3-Bis(4-methylphenyl)-5-(4-cyanophenyl)tetrazzolium chloride,
B1312,
|
| Complexity | 488 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 387.125g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 387.871g/mol |
| Monoisotopic Mass | 387.125g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 58.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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