23724261 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 66 67 68 69 70 71 72 73 17 8 8 8 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 6 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 23 25 25 26 27 27 27 28 28 29 29 30 30 31 31 32 32 32 33 33 34 19 24 18 28 24 11 13 17 11 14 23 8 9 35 36 10 37 38 12 39 40 15 41 42 18 16 43 44 14 21 22 19 45 46 20 47 48 24 49 50 51 52 53 54 27 55 56 25 57 26 58 59 60 61 26 62 63 64 65 66 29 30 31 32 33 67 34 68 69 70 71 34 72 73 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 1 1 2 2 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 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 66 67 68 69 70 71 72 73 10.9175 4.815 5.2988 5.1722 3.2152 3.2152 3.4328 4.1007 3.7435 3.79 3.7988 3.0756 2.269 2.269 4.4579 3.3863 3.5259 4.7988 4.1472 2.7185 1.403 1.403 3.5259 4.5044 0.5369 0.5369 3.0291 6.2988 6.7988 6.7988 7.7988 6.2988 7.7988 8.2988 2.8859 3.0503 4.6476 4.4832 4.2904 4.126 3.2431 3.4075 2.5287 2.6931 5.0048 4.8404 3.9332 3.7689 3.5053 2.912 5.3814 4.6912 3.6003 3.7646 2.1716 2.3359 1.403 1.403 2.9366 3.7185 4.1152 0 0 3.6184 3.2217 2.4398 6.4888 8.1088 5.7619 5.9888 6.8358 8.1088 8.9188 7.3054 6.047 2.269 4.3522 3.9397 2.3303 10.1809 9.4366 11.1315 8.4861 3.135 11.8758 3.635 2.635 7.7418 12.8263 4.8903 3.135 6.7913 13.5706 4.135 2.135 1.3798 5.0965 3.635 2.635 14.5211 2.269 1.403 3.135 1.403 0.5369 3.135 2.269 10.473 9.693 9.1446 9.9246 10.8395 11.6194 8.7782 7.9982 12.1678 11.3879 7.4498 8.2297 12.5343 13.3142 5.5099 4.9776 3.3471 3.7456 7.0833 6.3034 13.8626 13.0827 4.755 1.515 1.1872 0.7904 1.5724 3.945 2.325 14.3285 15.1104 14.7137 3.672 0.866 0.8469 0 0.2269 3.672 2.269 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 13 13 14 21 22 25 28 28 29 30 31 33 11 13 11 14 14 21 22 25 26 26 29 30 31 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 557 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B300004000000000000000000000000016000000030600000000000005801F400001E00000000000C0CE19F0633DEB70C1400A80326F26C0482882D2132A009D820BE7C988E6EA2C4B9BB973828ECC013D8E82790C0A00E00000000000800200000000000100040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decyl 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-methyl-2-[(2-methylphenoxy)methyl]-1-benzimidazol-3-iumyl]acetic acid decyl ester;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decyl 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decyl 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decyl 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]ethanoate;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetic acid decyl ester;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H39N2O3.ClH/c1-4-5-6-7-8-9-10-15-20-32-28(31)21-30-25-18-13-12-17-24(25)29(3)27(30)22-33-26-19-14-11-16-23(26)2;/h11-14,16-19H,4-10,15,20-22H2,1-3H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HBGGXKCNMVJMIB-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.2649208 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H39ClN2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCOC(=O)CN1C2=CC=CC=C2[N+](=C1COC3=CC=CC=C3C)C.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCOC(=O)CN1C2=CC=CC=C2[N+](=C1COC3=CC=CC=C3C)C.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 486.2649208 34 0 0 0 0 0 0 0 2 -1