種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C38H48ClN3O5/c1-38(2)33-24-27(41(3)4)12-15-30(33)35(31-16-13-28(42(5)6)25-34(31)38)32-23-26(11-14-29(32)37(44)45)36(43)40-18-20-47-22-21-46-19-10-8-7-9-17-39/h11-16,23-25H,7-10,17-22H2,1-6H3,(H-,40,43,44,45)/p+1 |
InChIKey | InChI | 1.03 | BFWDBISDEDTHTG-UHFFFAOYSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc2c(c1)C(C)(C)C3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C |
SMILES | CACTVS | 3.385 | CN(C)c1ccc2c(c1)C(C)(C)C3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(c2cc(ccc2C(=C3C1=CC(=[N+](C)C)C=C3)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl)N(C)C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(c2cc(ccc2C(=C3C1=CC(=[N+](C)C)C=C3)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl)N(C)C)C |