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Molecule
Menadione Nicotinamide Bisulfite
CAS: 73581-79-0 · C17H16N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73581-79-0
- Molecular Formula
- C17H16N2O6S
- Molecular Mass
- 376.39 g/mol
Identifiers
CAS Registry Number
73581-79-0
SMILES
CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O.N=C(O)c1cccnc1
InChI Key
DRDSBZXTAXDLDZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O5S.C6H6N2O/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;7-6(9)5-2-1-3-8-4-5/h2-5H,6H2,1H3,(H,14,15,16);1-4H,(H2,7,9)
Names and Synonyms
- Menadione Nicotinamide Bisulfite Synonym
- 2-Naphthalenesulfonic acid, 1,2,3,4-tetrahydro-2-methyl-1,4-dioxo-, compd. with 3-pyridinecarboxamide (1:1) Synonym
- 3-Pyridinecarboxamide, mono(1,2,3,4-tetrahydro-2-methyl-1,4-dioxo-2-naphthalenesulfonate) Synonym
- Menadione nicotinamide bisulfite Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.39 g/mol | CAS Common Chemistry |
| 376.39000000000004 g/mol | RDKit | |
| 376.383 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1C=NC=CC1.O=C1C=2C=CC=CC2C(=O)C(C)(C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O5S.C6H6N2O/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;7-6(9)5-2-1-3-8-4-5/h2-5H,6H2,1H3,(H,14,15,16);1-4H,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=DRDSBZXTAXDLDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Menadione nicotinamide bisulfite | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 145.47999999999996 Ų | RDKit |
| 145.48 Ų | RDKit | |
| LogP | 2.06717 | RDKit |
| 2.0672 | RDKit | |
| Molar Refractivity | 93.36810000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 376.07290723200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 376.39 g/mol. Edit any field — others recompute live.
