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Molecule
2,3-Bis(2-Methoxy-4-Nitro-5-Sulfophenyl)-5-[(Phenylamino)Carbonyl]-2H-Tetrazolium Inner Salt Sodium Salt (1:1)
CAS: 111072-31-2 · C22H17N7NaO13S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111072-31-2
- Molecular Formula
- C22H17N7NaO13S2
- Molecular Mass
- 674.54 g/mol
Identifiers
CAS Registry Number
111072-31-2
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.[Na]
InChI Key
FPEHPQATUMDNDY-UHFFFAOYSA-N
InChI
InChI=1S/C22H17N7O13S2.Na/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2;/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40);
Names and Synonyms
- 2,3-Bis(2-Methoxy-4-Nitro-5-Sulfophenyl)-5-[(Phenylamino)Carbonyl]-2H-Tetrazolium Inner Salt Sodium Salt (1:1) Systematic Name
- 2H-Tetrazolium, 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-, inner salt, sodium salt (1:1) Synonym
- 2H-Tetrazolium, 2,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-, inner salt, monosodium salt Synonym
- 2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-2H-tetrazolium inner salt sodium salt (1:1) Synonym
- XTT (tetrazolium derivative) Synonym
- XTT Synonym
- Sodium 3′-[1-(phenylaminocarbonyl)-3,4-tetrazolium]bis(4-methoxy-6-nitro)benzenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 674.54 g/mol | CAS Common Chemistry |
| 674.5380000000001 g/mol | RDKit | |
| 674.538 g/mol | RDKit | |
| 676.54 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(NC=1C=CC=CC1)C2=NN(C=3C=C(C(=CC3OC)N(=O)=O)S(=O)(=O)O)[N+](=N2)C=4C=C(C(=CC4OC)N(=O)=O)S(=O)(=O)[O-] | CAS Common Chemistry |
| InChI | InChI=1S/C22H17N7O13S2.Na/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2;/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40); | CAS Common Chemistry |
| InChI Key | InChIKey=FPEHPQATUMDNDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-2H-tetrazolium inner salt sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| 14 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 283.48999999999995 Ų | RDKit |
| 283.49 Ų | RDKit | |
| LogP | 0.7839 | RDKit |
| Molar Refractivity | 148.1033999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 674.0223448840001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 674.54 g/mol. Edit any field — others recompute live.
