18593578 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 74 17 8 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 7 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 24 26 26 27 28 28 28 29 29 30 31 31 32 32 33 33 34 35 35 35 20 25 19 29 25 30 35 13 14 18 13 15 24 9 10 36 37 11 38 39 12 40 41 16 42 43 17 44 45 19 15 22 23 20 46 47 21 48 49 25 50 51 52 53 54 55 28 56 57 26 58 27 59 60 61 62 27 63 64 65 66 67 30 31 32 33 68 34 69 34 70 71 72 73 74 1 1 1 1 2 1 1 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 2 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 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 74 10.9175 4.815 5.2988 5.1722 6.2988 3.2152 3.2152 3.4328 4.1007 3.7435 3.79 3.0756 3.7988 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 7.7988 8.2988 6.7988 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 8.1088 8.9188 6.2619 7.1088 7.3358 7.7384 6.913 3.135 5.2182 1.403 4.8058 3.1963 11.047 10.3027 11.9975 9.3522 12.7418 4.001 4.501 3.501 8.6078 13.6923 5.7563 4.001 7.6573 14.4366 5.001 3.001 2.2458 5.9625 4.501 3.501 15.3871 3.135 2.269 4.001 2.269 4.001 3.135 0.5369 11.339 10.5591 10.0107 10.7906 11.7055 12.4854 9.6442 8.8642 13.0338 12.2539 8.3158 9.0958 13.4003 14.1802 6.3759 5.8436 4.2131 4.6116 7.9494 7.1694 14.7286 13.9487 5.621 2.381 2.0532 1.6565 2.4384 4.811 3.191 15.1945 15.9765 15.5798 4.538 1.732 4.538 3.135 0.2269 0 0.8469 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 14 14 15 22 23 26 29 29 30 31 32 33 13 14 13 15 15 22 23 26 27 27 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B380004000000000000000000000000016000000030600000000000005801F400001E0000000000080CE1970633DEB70C1400A80126F26C0482882D2132A009D820BEFC988F6EA2C4B9BB97382AECC013DAE82790C0A00000000000000040200000000000008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-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-[2-[(2-methoxyphenoxy)methyl]-3-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-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methylbenzimidazol-3-ium-1-yl]acetate;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decyl 2-[2-[(2-methoxyphenoxy)methyl]-3-methyl-benzimidazol-3-ium-1-yl]ethanoate;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[(2-methoxyphenoxy)methyl]-3-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/C28H39N2O4.ClH/c1-4-5-6-7-8-9-10-15-20-33-28(31)21-30-24-17-12-11-16-23(24)29(2)27(30)22-34-26-19-14-13-18-25(26)32-3;/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 DDSSIUPXUZSXDB-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 502.2598354 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H39ClN2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 503.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCOC(=O)CN1C2=CC=CC=C2[N+](=C1COC3=CC=CC=C3OC)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=C3OC)C.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 502.2598354 35 0 0 0 0 0 0 0 2 -1