Ponceau 3R
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CAS Number 3564-09-8
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Catalog Number io-63369
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Classification Azo
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Molecular Weight 494.5000
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SMILES CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]
| Size | QTY | Notes | |
|---|---|---|---|
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Add |
C.I. Food Red 6 is a naphthalenesulfonic acid.
| 1 | PONCEAU 3R |
| 2 | C.I. Food Red 6 |
| 3 | Food Red 6 |
| 4 | FD & C red no. 1 |
| 5 | Ponceau RN |
| Molecular Formula | C19H16N2Na2O7S2 |
|---|---|
| Canonical SMILES | CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+] |
| Isomeric SMILES | CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+] |
| Molecular Weight | 494.5000 |
| InChIKey | SWPPXVFKWWEYSV-UHFFFAOYSA-L |
| InChI | InChI=1S/C19H18N2O7S2.2Na/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2 |
| XLogP | 0.0000 |
| ExactMass | 494.0194 |
| MonoisotopicMass | 494.0194 |
| TPSA | 176.0000 |
| Complexity | 823.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 9 |
| RotatableBondCount | 2 |
| HeavyAtomCount | 32 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 3 |
| PatentCount | 258 |
| PatentFamilyCount | 106 |
| LiteratureCount | 32 |
