C.I. Acid Red 114
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CAS Number 6459-94-5
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Catalog Number io-2010
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Classification Azo
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Molecular Weight 830.8000
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SMILES CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+]
| Size | QTY | Notes | |
|---|---|---|---|
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C.I. Acid Red 114 can cause cancer according to The National Toxicology Program.
| 1 | Acid Red 114 |
| 2 | C.I. Acid Red 114 |
| 3 | CI ACID RED 114 |
| 4 | Polar Red RS |
| 5 | C.I. Acid Red 114, disodium salt |
| Molecular Formula | C37H28N4Na2O10S3 |
|---|---|
| Canonical SMILES | CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+] |
| Isomeric SMILES | CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+] |
| Molecular Weight | 830.8000 |
| InChIKey | HNBQFKZSMFFZQY-UHFFFAOYSA-L |
| InChI | InChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2 |
| XLogP | 0.0000 |
| ExactMass | 830.0763 |
| MonoisotopicMass | 830.0763 |
| TPSA | 253.0000 |
| Complexity | 1620.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 14 |
| RotatableBondCount | 8 |
| HeavyAtomCount | 56 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 0 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 3 |
| PatentCount | 585 |
| PatentFamilyCount | 299 |
| LiteratureCount | 71 |
