60086688 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 16 7 7 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 3 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 17 18 19 19 20 20 20 21 21 22 22 23 8 9 4 5 6 7 8 20 11 12 16 24 25 17 26 27 9 19 15 21 13 14 18 13 28 14 29 30 31 18 32 33 34 35 36 37 38 39 22 40 41 42 43 23 44 23 45 46 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 15 8 32 18 10 39 3 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 4.6783 10.7619 4.6783 9.7619 11.2619 11.2619 3.732 5.2619 3.732 7.7619 9.2619 9.2619 8.2619 8.2619 6.2619 12.2619 12.2619 6.7619 2.866 4.9889 2.866 2 2 10.6793 11.3695 11.3695 10.6793 9.5719 9.5719 7.9519 7.9519 6.5719 12.2619 12.8819 12.2619 12.2619 12.8819 12.2619 6.4519 2.866 5.5783 5.1815 4.3996 2.866 1.4631 1.4631 -0.8163 -0.8776 0.7931 -0.8776 -1.7436 -0.0116 0.4884 -0.0116 -0.5116 -0.8776 -0.0116 -1.7436 -0.0116 -1.7436 -0.0116 -1.7436 -0.0116 -0.8776 0.9884 1.7436 -1.0116 0.4884 -0.5116 -1.9557 -2.3542 0.599 0.2005 0.5253 -2.2806 0.5253 -2.2806 0.5253 -2.3636 -1.7436 -1.1236 -0.6316 -0.0116 0.6084 -1.4146 1.6084 1.551 2.333 1.9363 -1.6316 0.7984 -0.8216 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 1 1 3 3 4 4 7 7 9 10 10 11 12 15 19 21 22 8 9 7 8 11 12 9 19 21 13 14 13 14 18 22 23 23 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 385 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 00000371E07B000040000000000000000000000000016000000030600000000000005801F400001C04000000000C08C15E0432C1B30C1008A4032462440083F0A0610A3848D83C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl]aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,<I>N</I>-diethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N2S/c1-4-22(5-2)17-13-10-16(11-14-17)12-15-20-21(3)18-8-6-7-9-19(18)23-20/h6-15H,4-5H2,1-3H3/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VFUPTCAUYDODAV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.15819492 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)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 2021.05.07 323.15819492 23 0 0 0 1 0 1 0 1 -1