Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(O)CCC[n+]2c1c(cccc1)c(cc2)\C=C\C=C4\N(c3ccccc3C4(C)C)C |
InChI | InChI | 1.03 | InChI=1S/C26H28N2O3S/c1-26(2)22-12-5-7-14-24(22)27(3)25(26)15-8-10-20-16-18-28(17-9-19-32(29,30)31)23-13-6-4-11-21(20)23/h4-8,10-16,18H,9,17,19H2,1-3H3/p+1 |
InChIKey | InChI | 1.03 | NTABMUJQZABQGD-UHFFFAOYSA-O |
SMILES_CANONICAL | CACTVS | 3.370 | CN\1c2ccccc2C(C)(C)C\1=C\C=C\c3cc[n+](CCC[S](O)(=O)=O)c4ccccc34 |
SMILES | CACTVS | 3.370 | CN1c2ccccc2C(C)(C)C1=CC=Cc3cc[n+](CCC[S](O)(=O)=O)c4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC\1(c2ccccc2N(/C1=C/C=C/c3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1(c2ccccc2N(C1=CC=Cc3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C |