LLJ
Summary
| Name: | 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene |
| Synonyms: | 2,8,19,25-tetraaza-5,22-dioxa-[9,9](2,7)naphthalenophane |
| Formula: | C32 H44 N4 O2 |
| Formal charge: | 4 |
| Formula weight: | 516.717 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O4CC[NH2+]Cc2cc1cc(ccc1cc2)C[NH2+]CCOCC[NH2+]Cc5ccc3c(cc(cc3)C[NH2+]CC4)c5 |
| InChI | InChI | 1.03 | InChI=1S/C32H40N4O2/c1-5-29-6-2-26-18-31(29)17-25(1)21-33-9-13-37-14-10-35-23-27-3-7-30-8-4-28(20-32(30)19-27)24-36-12-16-38-15-11-34-22-26/h1-8,17-20,33-36H,9-16,21-24H2/p+4 |
| InChIKey | InChI | 1.03 | GAVOKMJEFXZQJQ-UHFFFAOYSA-R |
| SMILES_CANONICAL | CACTVS | 3.370 | C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2 |
| SMILES | CACTVS | 3.370 | C1COCC[NH2+]Cc2ccc3ccc(C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(C[NH2+]1)cc5c4)cc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2cc3c1ccc(c3)C[NH2+]CCOCC[NH2+]Cc4ccc5ccc(cc5c4)C[NH2+]CCOCC[NH2+]C2 |
