67570998 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 53 16 7 7 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 3 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 8 10 5 7 8 19 24 25 6 26 27 9 28 29 10 11 12 14 30 31 13 15 32 17 33 16 34 35 36 37 16 38 39 18 40 20 21 22 23 22 41 23 42 43 44 45 46 47 48 49 50 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 12 8 33 17 40 18 2 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 4.9181 3.2152 3.2152 9.2988 3.5259 2.858 2.269 3.7988 3.1687 2.269 1.403 4.7988 1.403 2.5008 0.5369 0.5369 5.2988 6.2988 8.2988 6.7988 6.7988 7.7988 7.7988 9.7988 9.7988 4.0728 3.9084 2.3111 2.4755 3.7156 3.5512 1.403 5.1088 1.403 2.9623 2.0868 2.0394 0 0 4.9888 6.4888 6.4888 8.1088 8.1088 9.2619 10.1088 10.3358 10.3358 10.1088 9.2619 0 3.962 5.5714 3.9007 6.522 7.2663 5.2667 4.7667 8.2168 4.2667 5.7667 4.7667 3.7667 8.9611 5.2667 4.2667 3.9007 3.9007 3.9007 3.0347 4.7667 3.0347 4.7667 3.0347 4.7667 6.2299 7.0099 7.5583 6.7784 7.9248 8.7047 6.3867 5.3036 3.1467 9.3752 9.4226 8.547 5.5767 3.9567 3.3638 2.4977 5.3036 2.4977 5.3036 2.7247 2.4977 3.3447 4.4567 5.3036 5.0767 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 7 7 10 11 13 15 18 18 19 19 20 21 8 10 7 8 10 11 13 15 16 16 20 21 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 401 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B000040020000000000000000000000016000000030600000000000005801F400001C04000000000C08C15E0432C1B30C1008A4032462440083F0A0610A3848D83C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-N,N-dimethyl-aniline;iodide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline;iodide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(<I>E</I>)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-<I>N</I>,<I>N</I>-dimethylaniline;iodide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline;iodide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethyl-aniline;iodide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]-dimethyl-amine;iodide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H25N2S.HI/c1-4-5-16-23-19-8-6-7-9-20(19)24-21(23)15-12-17-10-13-18(14-11-17)22(2)3;/h6-15H,4-5,16H2,1-3H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VTXPICVRWNDBTQ-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.07832 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25IN2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C.[I-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(C)C.[I-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.07832 25 0 0 0 1 1 0 0 2 -1