A4C
概要
| 表記: | 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ETHYL]ACRIDINE-4-CARBOXAMIDE} |
| 組成式: | C42 H50 N8 O2 |
| 電荷: | 0 |
| 化学式量: | 698.899 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 9,9'-(hexane-1,6-diyldiimino)bis{N-[2-(dimethylamino)ethyl]acridine-4-carboxamide} |
| OpenEye OEToolkits | 1.5.0 | N-(2-dimethylaminoethyl)-9-[6-[[4-(2-dimethylaminoethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCCCCCCNc4c6c(nc5c4cccc5C(=O)NCCN(C)C)cccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)CCNC(=O)c1cccc2c(NCCCCCCNc3c4ccccc4nc5c(cccc35)C(=O)NCCN(C)C)c6ccccc6nc12 |
| SMILES | CACTVS | 3.341 | CN(C)CCNC(=O)c1cccc2c(NCCCCCCNc3c4ccccc4nc5c(cccc35)C(=O)NCCN(C)C)c6ccccc6nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2NCCCCCCNc4c5ccccc5nc6c4cccc6C(=O)NCCN(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2NCCCCCCNc4c5ccccc5nc6c4cccc6C(=O)NCCN(C)C |
| InChI | InChI | 1.03 | InChI=1S/C42H50N8O2/c1-49(2)27-25-45-41(51)33-19-13-17-31-37(29-15-7-9-21-35(29)47-39(31)33)43-23-11-5-6-12-24-44-38-30-16-8-10-22-36(30)48-40-32(38)18-14-20-34(40)42(52)46-26-28-50(3)4/h7-10,13-22H,5-6,11-12,23-28H2,1-4H3,(H,43,47)(H,44,48)(H,45,51)(H,46,52) |
| InChIKey | InChI | 1.03 | ATHNVLFOCKEETH-UHFFFAOYSA-N |
