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Molecule
Carbazochrome Sodium Sulfonate
CAS: 51460-26-5 · C10H12N4NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51460-26-5
- Molecular Formula
- C10H12N4NaO5S
- Molecular Mass
- 323.29 g/mol
Identifiers
CAS Registry Number
51460-26-5
SMILES
CN1C2=CC(=O)C(=NNC(=N)O)C=C2CC1S(=O)(=O)O.[Na]
InChI Key
KKKGOXQUHYXCBX-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N4O5S.Na/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19;/h2,4,9H,3H2,1H3,(H3,11,13,16)(H,17,18,19);
Names and Synonyms
- Carbazochrome Sodium Sulfonate Common Name
- 1H-Indole-2-sulfonic acid, 5-[2-(aminocarbonyl)hydrazinylidene]-2,3,5,6-tetrahydro-1-methyl-6-oxo-, sodium salt (1:1) Synonym
- 1H-Indole-2-sulfonic acid, 5-[(aminocarbonyl)hydrazono]-2,3,5,6-tetrahydro-1-methyl-6-oxo-, monosodium salt Synonym
- 2-Indolinesulfonic acid, 5,6-dihydro-1-methyl-5,6-dioxo-, 5-semicarbazone, sodium salt Synonym
- Adrenochrome sulfonate Ac 17 Synonym
- Carbazochrome sodium sulfonate Synonym
- Adona Synonym
- AC 17 Synonym
- Carbazon Synonym
- Adenaron Synonym
- Donaseven Synonym
- Tazin Synonym
- Odanon Synonym
- Emex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.29 g/mol | CAS Common Chemistry |
| 323.28600000000006 g/mol | RDKit | |
| 323.286 g/mol | RDKit | |
| 324.287 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(N)NN=C1C=C2C(=CC1=O)N(C)C(C2)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N4O5S.Na/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19;/h2,4,9H,3H2,1H3,(H3,11,13,16)(H,17,18,19); | CAS Common Chemistry |
| InChI Key | InChIKey=KKKGOXQUHYXCBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C (decomp) | CAS Common Chemistry |
| Name | Carbazochrome sodium sulfonate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 143.15 Ų | RDKit |
| LogP | -1.0136299999999991 | RDKit |
| -1.0136 | RDKit | |
| Molar Refractivity | 75.56980000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 323.04260976399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| 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.
External Resources
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MW = 323.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N4NaO5S.
