TBZ
Summary
| Name: | 2''-(4-METHOXYPHENYL)-5-(3-AMINO-1-PYRROLIDINYL)-2,5',2',5''-TRI-BENZIMIDAZOLE |
| Synonyms: | TRIBIZ TRIS(BENZIMIDAZOLE) DERIVATIVE |
| Formula: | C32 H29 N8 O |
| Formal charge: | 1 |
| Formula weight: | 541.626 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-1-[2''-(4-methoxyphenyl)-1H,3'H,3''H-2,5':2',5''-terbenzimidazol-6-yl]pyrrolidin-3-aminium |
| OpenEye OEToolkits | 1.5.0 | [(1S,3S)-1-[2-[2-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]-3H-benzimidazol-5-yl]pyrrolidin-3-yl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(c1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(cc4n5)c6nc7c(n6)cc(cc7)N8CCC(C8)[NH3+])C |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CC[C@H]([NH3+])C8 |
| SMILES | CACTVS | 3.341 | COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CC[CH]([NH3+])C8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)[N@]8CC[C@@H](C8)[NH3+] |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CCC(C8)[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C32H28N8O/c1-41-23-7-2-18(3-8-23)30-34-24-9-4-19(14-27(24)37-30)31-35-25-10-5-20(15-28(25)38-31)32-36-26-11-6-22(16-29(26)39-32)40-13-12-21(33)17-40/h2-11,14-16,21H,12-13,17,33H2,1H3,(H,34,37)(H,35,38)(H,36,39)/p+1/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | MEDNUDGNJOXVKL-NRFANRHFSA-O |
