66561544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 16 16 9 9 9 9 9 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 1 17 -1 1 1 1 1 2 2 2 2 3 4 5 6 7 8 9 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 20 21 21 22 22 22 23 23 23 24 25 25 25 27 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 10 11 17 39 12 13 17 40 39 39 39 40 40 40 26 18 24 27 21 24 28 26 33 66 19 26 41 29 30 42 21 22 43 44 45 46 23 47 48 25 49 50 51 31 52 53 28 54 55 56 57 58 59 60 61 32 62 63 34 64 65 35 67 68 37 69 70 36 71 72 38 73 74 75 76 77 78 79 80 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 14 19 26 41 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 10.9957 9.2637 12.7278 11.3618 12.3618 7.5316 7.8977 8.8977 1.486 10.4957 11.4957 8.7637 9.7637 3.2181 3.7181 2.3521 10.1297 3.2181 4.0841 3.8991 4.3059 4.4869 4.0802 4.0271 4.668 2.3521 2.4091 2.7181 4.0841 4.9501 4.2612 4.849 1.486 4.4423 1.486 0.62 5.0301 0.62 11.8618 8.3977 2.6811 4.621 3.4684 3.3851 4.7366 4.8199 4.9176 5.0009 3.6495 3.5662 4.6168 5.0986 5.182 1.8194 2.3536 3.4641 4.0841 4.7041 5.2601 5.4871 4.6401 3.8305 3.7472 5.2797 5.363 2.889 1.274 0.8754 4.0116 3.9283 1.6981 2.0966 0.4079 0.0094 5.5316 5.3945 4.5285 0 0.62 1.24 7.6798 7.6798 8.6798 9.0459 7.3138 8.6798 7.3138 9.0459 5.12 8.5459 6.8138 6.8138 8.5459 6.12 7.6588 3.62 7.1798 5.12 4.62 9.3814 8.4679 10.1904 11.104 6.7078 11.913 4.62 6.7078 7.6588 3.62 5.12 12.8265 13.6355 3.12 14.5491 2.12 1.62 15.3581 0.62 8.1798 8.1798 5.43 4.31 9.8274 9.0347 8.0219 8.8146 9.7444 10.5371 11.55 10.7573 6.5162 11.467 12.2597 6.5162 8.1604 3.62 3 3.62 4.5831 5.43 5.6569 13.2725 12.4798 13.1896 13.9822 3.31 3.7026 3.0123 14.9951 14.2024 1.5374 2.2277 2.2026 1.5123 14.9937 15.8597 15.7225 0.62 0 0.62 8 8 8 8 5 8 14 14 15 15 18 27 24 27 24 28 26 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 720 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB9C0600000000000000000000000000160000000000000000000000000018000001F04104000000D28C182142F9017CC1002A8001137747000802D1112A00940819830008048120088201400000816028000211080800800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-3-methyl-2-(3-nonylimidazol-3-ium-1-yl)butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-3-methyl-2-(3-nonyl-1-imidazol-3-iumyl)butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;(2<I>S</I>)-<I>N</I>-butyl-3-methyl-2-(3-nonylimidazol-3-ium-1-yl)butanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-3-methyl-2-(3-nonylimidazol-3-ium-1-yl)butanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-3-methyl-2-(3-nonylimidazol-3-ium-1-yl)butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-N-butyl-3-methyl-2-(3-nonylimidazol-3-ium-1-yl)butyramide;ditriflylazanide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H39N3O.C2F6NO4S2/c1-5-7-9-10-11-12-13-15-23-16-17-24(18-23)20(19(3)4)21(25)22-14-8-6-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h16-20H,5-15H2,1-4H3;/q;-1/p+1/t20-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZDOCVLNKALENJC-BDQAORGHSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.23443171 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H40F6N4O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC[N+]1=CN(C=C1)C(C(C)C)C(=O)NCCCC.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC[N+]1=CN(C=C1)[C@@H](C(C)C)C(=O)NCCCC.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.23443171 40 1 1 0 0 0 0 0 2 -1