P14
概要
| 表記: | N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE |
| 別名: | RBT203 INHIBITOR |
| 組成式: | C16 H31 N7 O2 |
| 電荷: | 2 |
| 化学式量: | 353.463 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 | amino{[2-(2-{[(4-{[amino(iminio)methyl]amino}butyl)amino]methyl}-4-methoxyphenoxy)ethyl]amino}methaniminium |
| OpenEye OEToolkits | 1.5.0 | [amino-[2-[2-[[4-[(amino-azaniumylidene-methyl)amino]butylamino]methyl]-4-methoxy-phenoxy]ethylamino]methylidene]azanium |
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(c1ccc(OC)cc1CNCCCCNC(=[NH2+])\N)CCNC(=[NH2+])\N |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc(OCCNC(N)=[NH2+])c(CNCCCCNC(N)=[NH2+])c1 |
| SMILES | CACTVS | 3.341 | COc1ccc(OCCNC(N)=[NH2+])c(CNCCCCNC(N)=[NH2+])c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1)CNCCCCNC(=[NH2+])N)OCCNC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc(c(c1)CNCCCCNC(=[NH2+])N)OCCNC(=[NH2+])N |
| InChI | InChI | 1.03 | InChI=1S/C16H29N7O2/c1-24-13-4-5-14(25-9-8-23-16(19)20)12(10-13)11-21-6-2-3-7-22-15(17)18/h4-5,10,21H,2-3,6-9,11H2,1H3,(H4,17,18,22)(H4,19,20,23)/p+2 |
| InChIKey | InChI | 1.03 | ZCQAXURCNFAREC-UHFFFAOYSA-P |
