60115882 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 16 7 7 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 2 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 4 9 4 7 8 16 21 22 5 6 23 24 10 25 26 9 11 13 27 28 12 14 15 17 29 18 30 31 32 33 19 34 20 35 19 20 18 36 39 37 38 40 41 42 43 44 45 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 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 4.6783 4.6783 10.7619 5.2619 6.2619 6.7619 3.732 4.9889 3.732 7.7619 2.866 2.866 5.9674 8.2619 8.2619 9.7619 2 2 9.2619 9.2619 11.2619 11.2619 6.8445 6.1542 6.1793 6.8695 4.9684 4.3751 2.866 2.866 6.0953 6.5741 5.8396 7.9519 7.9519 1.4631 9.5719 9.5719 1.4631 10.7249 11.5719 11.7988 11.7988 11.5719 10.7249 -0.9194 0.69 -0.9807 -0.1147 -0.1147 -0.9807 0.3853 1.6405 -0.6147 -0.9807 0.8853 -1.1147 1.8468 -1.8468 -0.1147 -0.9807 0.3853 -0.6147 -1.8468 -0.1147 -1.8468 -0.1147 0.0973 0.4959 -1.1928 -1.5913 2.2602 1.7279 1.5053 -1.7347 1.2401 1.9746 2.4534 -2.3837 0.4222 0.6953 -2.3837 0.4222 -0.9247 -2.1568 -2.3837 -1.5368 -0.4247 0.4222 0.1953 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 7 7 9 10 10 11 12 14 15 16 16 17 4 9 4 7 9 11 12 14 15 17 18 19 20 19 20 18 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B000040000000000000000000000000016000000030600000000000005801F400001C04000000000C08C15E0432C1B30C1008A4032462440083F0A0610A3848D83C3864980820A2E09191842008608000E8C8071080800E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-N,N-dimethyl-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-N,N-dimethylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-<I>N</I>,<I>N</I>-dimethylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-N,N-dimethylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]-N,N-dimethyl-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H23N2S/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11-15-9-12-16(13-10-15)20(2)3/h5-10,12-13H,4,11,14H2,1-3H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SUQMIGFGQFTPQT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.15819492 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H23N2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=CC=CC=C21)CCC3=CC=C(C=C3)N(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+]1=C(SC2=CC=CC=C21)CCC3=CC=C(C=C3)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.15819492 22 0 0 0 0 0 0 0 1 -1