A1ALI
Summary
| Name: | 4,4',4'',4'''-{carbonylbis[azanediylbenzene-5,1,3-triylbis(carbonylazanediyl)]}tetra(benzene-1,3-disulfonic acid) |
| Formula: | C41 H32 N6 O29 S8 |
| Formal charge: | 0 |
| Formula weight: | 1329.236 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4,4',4'',4'''-{carbonylbis[azanediylbenzene-5,1,3-triylbis(carbonylazanediyl)]}tetra(benzene-1,3-disulfonic acid) |
| OpenEye OEToolkits | 2.0.7 | 4-[[3-[[3,5-bis[(2,4-disulfophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(2,4-disulfophenyl)carbamoyl]phenyl]carbonylamino]benzene-1,3-disulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)c1ccc(NC(=O)c2cc(cc(c2)C(=O)Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)NC(=O)Nc2cc(cc(c2)C(=O)Nc2ccc(cc2S(O)(=O)=O)S(=O)(=O)O)C(=O)Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)c(c1)S(=O)(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C41H32N6O29S8/c48-37(44-29-5-1-25(77(53,54)55)15-33(29)81(65,66)67)19-9-20(38(49)45-30-6-2-26(78(56,57)58)16-34(30)82(68,69)70)12-23(11-19)42-41(52)43-24-13-21(39(50)46-31-7-3-27(79(59,60)61)17-35(31)83(71,72)73)10-22(14-24)40(51)47-32-8-4-28(80(62,63)64)18-36(32)84(74,75)76/h1-18H,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76) |
| InChIKey | InChI | 1.06 | FXAIVMYRMNONEG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4[S](O)(=O)=O)[S](O)(=O)=O)C(=O)Nc5ccc(cc5[S](O)(=O)=O)[S](O)(=O)=O)cc(c2)C(=O)Nc6ccc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c(c1)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4[S](O)(=O)=O)[S](O)(=O)=O)C(=O)Nc5ccc(cc5[S](O)(=O)=O)[S](O)(=O)=O)cc(c2)C(=O)Nc6ccc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c(c1)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1S(=O)(=O)O)S(=O)(=O)O)NC(=O)c2cc(cc(c2)NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc5ccc(cc5S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc6ccc(cc6S(=O)(=O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1S(=O)(=O)O)S(=O)(=O)O)NC(=O)c2cc(cc(c2)NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc5ccc(cc5S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc6ccc(cc6S(=O)(=O)O)S(=O)(=O)O |
