66561543 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 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 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 21 22 22 22 23 23 23 24 24 25 25 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 10 11 17 34 12 13 17 35 34 34 34 35 35 35 20 18 21 24 21 25 26 20 28 51 19 20 36 22 23 37 38 39 40 41 42 43 44 26 45 27 46 47 48 29 49 50 30 52 53 32 54 55 31 56 57 33 58 59 60 61 62 63 64 65 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 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 18 14 19 20 36 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 10.9512 9.2191 12.6832 11.3172 12.3172 7.4871 7.8531 8.8531 1.486 10.4512 11.4512 8.7191 9.7191 3.2181 3.7181 2.3521 10.0851 3.2181 4.0841 2.3521 4.0271 4.0841 4.9501 2.4091 4.3059 2.7181 3.8991 1.486 4.4869 1.486 0.62 4.0802 0.62 11.8172 8.3531 2.6811 4.621 4.6168 3.4641 4.0841 4.7041 5.2601 5.4871 4.6401 1.8194 4.7366 4.8199 2.3536 3.4684 3.3851 2.889 1.274 0.8754 4.9176 5.0009 1.6981 2.0966 0.4079 0.0094 4.6466 3.828 3.5138 0 0.62 1.24 5.5852 5.5852 6.5852 6.9512 5.2192 6.5852 5.2192 6.9512 5.12 6.4512 4.7192 4.7192 6.4512 6.12 7.6588 3.62 5.0852 5.12 4.62 4.62 6.7078 3.62 5.12 6.7078 8.4679 7.6588 9.3814 3.12 10.1904 2.12 1.62 11.104 0.62 6.0852 6.0852 5.43 4.31 6.5162 3.62 3 3.62 4.5831 5.43 5.6569 6.5162 8.0219 8.8146 8.1604 9.8274 9.0347 3.31 3.7026 3.0123 9.7444 10.5371 1.5374 2.2277 2.2026 1.5123 11.3561 11.6704 10.8518 0.62 0 0.62 8 8 8 8 5 8 14 14 15 15 18 24 21 24 21 26 20 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 655 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB9C0600000000000000000000000000160000000000000000000000000018000001F04104000000D28C182142F9017CC1002A8001137747000802D1112A00940819830008048100088201400000816028000200000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-2-(3-butylimidazol-3-ium-1-yl)-3-methyl-butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-2-(3-butyl-1-imidazol-3-iumyl)-3-methylbutanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;(2<I>S</I>)-<I>N</I>-butyl-2-(3-butylimidazol-3-ium-1-yl)-3-methylbutanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-2-(3-butylimidazol-3-ium-1-yl)-3-methylbutanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(trifluoromethylsulfonyl)azanide;(2S)-N-butyl-2-(3-butylimidazol-3-ium-1-yl)-3-methyl-butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-N-butyl-2-(3-butylimidazol-3-ium-1-yl)-3-methyl-butyramide;ditriflylazanide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H29N3O.C2F6NO4S2/c1-5-7-9-17-16(20)15(14(3)4)19-12-11-18(13-19)10-8-6-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h11-15H,5-10H2,1-4H3;/q;-1/p+1/t15-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WYARCFGEXYKSED-RSAXXLAASA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.15618139 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H30F6N4O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC(=O)C(C(C)C)N1C=C[N+](=C1)CCCC.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 CCCCNC(=O)[C@H](C(C)C)N1C=C[N+](=C1)CCCC.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 2021.05.07 560.15618139 35 1 1 0 0 0 0 0 2 -1