Carmoisine
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CAS Number 3567-69-9
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Catalog Number io-58777
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Classification Azo
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Molecular Weight 502.4000
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SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]
| Size | QTY | Notes | |
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Carmoisine is an organic molecular entity.
| 1 | Carmoisine |
| 2 | Acid red 14 |
| 3 | Chromotrope FB |
| 4 | C.I. Acid Red 14 |
| 5 | Azo Rubine |
| Molecular Formula | C20H12N2Na2O7S2 |
|---|---|
| Canonical SMILES | C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+] |
| Isomeric SMILES | C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+] |
| Molecular Weight | 502.4000 |
| InChIKey | YSVBPNGJESBVRM-UHFFFAOYSA-L |
| InChI | InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2 |
| XLogP | 0.0000 |
| ExactMass | 501.9881 |
| MonoisotopicMass | 501.9881 |
| TPSA | 176.0000 |
| Complexity | 854.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 9 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 33 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 3 |
| PatentCount | 8228 |
| PatentFamilyCount | 4026 |
| LiteratureCount | 247 |
