BHT
Summary
| Name: | N-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE]-4-SULFOBENZENAMINIUM |
| Synonyms: | BLUE HT |
| Formula: | C37 H30 N3 O9 S3 |
| Formal charge: | 1 |
| Formula weight: | 756.844 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[4-(bis{4-[(3-sulfophenyl)amino]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene]-4-sulfoanilinium |
| OpenEye OEToolkits | 1.5.0 | [4-[bis[4-[(3-sulfophenyl)amino]phenyl]methylidene]-1-cyclohexa-2,5-dienylidene]-(4-sulfophenyl)azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)c1cccc(c1)Nc2ccc(cc2)\C(=C4/C=C/C(=[NH+]\c3ccc(cc3)S(=O)(=O)O)C=C4)c6ccc(Nc5cccc(c5)S(=O)(=O)O)cc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[S](=O)(=O)c1ccc(cc1)[NH+]=C2C=CC(C=C2)=C(c3ccc(Nc4cccc(c4)[S](O)(=O)=O)cc3)c5ccc(Nc6cccc(c6)[S](O)(=O)=O)cc5 |
| SMILES | CACTVS | 3.341 | O[S](=O)(=O)c1ccc(cc1)[NH+]=C2C=CC(C=C2)=C(c3ccc(Nc4cccc(c4)[S](O)(=O)=O)cc3)c5ccc(Nc6cccc(c6)[S](O)(=O)=O)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)S(=O)(=O)O)Nc2ccc(cc2)C(=C3C=CC(=[NH+]c4ccc(cc4)S(=O)(=O)O)C=C3)c5ccc(cc5)Nc6cccc(c6)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)S(=O)(=O)O)Nc2ccc(cc2)C(=C3C=CC(=[NH+]c4ccc(cc4)S(=O)(=O)O)C=C3)c5ccc(cc5)Nc6cccc(c6)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C37H29N3O9S3/c41-50(42,43)34-21-19-31(20-22-34)38-28-13-7-25(8-14-28)37(26-9-15-29(16-10-26)39-32-3-1-5-35(23-32)51(44,45)46)27-11-17-30(18-12-27)40-33-4-2-6-36(24-33)52(47,48)49/h1-24,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)/p+1 |
| InChIKey | InChI | 1.03 | QEJOESQJOWWNSS-UHFFFAOYSA-O |
