66830861 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 35 16 8 8 7 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 5 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 16 16 16 17 17 18 18 19 11 12 15 37 15 7 10 11 7 8 20 21 22 23 9 24 25 13 15 26 12 14 16 17 27 28 29 18 30 31 32 33 19 34 19 35 36 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 9 8 13 15 26 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 3.388 3.2152 7.0827 5.4364 3.2152 4.5044 3.5259 4.815 5.7935 2.269 3.7988 2.269 6.4614 1.403 6.1042 4.7988 1.403 0.5369 0.5369 4.5249 5.1182 3.5053 2.912 4.7945 4.2012 5.6009 5.9999 6.8754 6.9228 1.403 4.7988 5.4188 4.7988 1.403 0 0 7.2753 0 3.3122 8.3918 8.9299 4.9216 6.0784 5.8721 7.0289 7.2351 4.6169 4.1169 3.6169 6.4908 5.1169 8.1856 4.1169 3.1169 4.6169 3.6169 5.4587 5.991 6.4918 5.9595 7.6485 7.1162 6.6458 6.0767 6.0293 6.9049 5.7369 3.4969 4.1169 4.7369 2.4969 4.9269 3.3069 8.9812 8 8 8 8 3 8 8 8 8 8 8 2 2 5 5 9 10 10 12 14 17 18 11 12 10 11 13 12 14 17 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 298 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E072300040100000000000000000000000016000000030000000000000005801F000001E04000800000D08C1D60432C9B30C1208AC0124F24C0083F0A0610A3848D83D3864980820B2E09191846008648000E8C8079811020C00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)valeric acid;bromide InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C14H17NO2S.BrH/c1-10(14(16)17)6-5-9-15-11(2)18-13-8-4-3-7-12(13)15;/h3-4,7-8,10H,5-6,9H2,1-2H3;1H InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 OVYGKGILTXLIID-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 343.024162 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C14H18BrNO2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 344.26722 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=[N+](C2=CC=CC=C2S1)CCCC(C)C(=O)O.[Br-] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=[N+](C2=CC=CC=C2S1)CCCC(C)C(=O)O.[Br-] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 69.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 343.024162 19 1 0 1 0 0 0 0 2 1