Amaranth
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CAS Number 915-67-3
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Catalog Number io-58124
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Classification Azo
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Molecular Weight 604.5000
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SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
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Amaranth is an organic molecular entity.
| 1 | AMARANTH |
| 2 | Acid red 27 |
| 3 | Azorubin S |
| 4 | C.I. Acid Red 27 |
| 5 | Amaranth (dye) |
| Molecular Formula | C20H11N2Na3O10S3 |
|---|---|
| Canonical SMILES | C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+] |
| Isomeric SMILES | C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+] |
| Molecular Weight | 604.5000 |
| InChIKey | WLDHEUZGFKACJH-UHFFFAOYSA-K |
| InChI | InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3 |
| XLogP | 0.0000 |
| ExactMass | 603.9269 |
| MonoisotopicMass | 603.9269 |
| TPSA | 242.0000 |
| Complexity | 1080.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 12 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 38 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 4 |
| PatentCount | 19330 |
| PatentFamilyCount | 7391 |
| LiteratureCount | 1673 |
