13776 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 16 16 8 8 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 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 3 -1 4 -1 9 1 10 1 1 1 1 1 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 3 5 6 23 4 7 8 24 11 17 18 19 12 20 21 22 13 35 36 14 37 38 15 39 40 16 41 42 16 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 25 27 26 28 29 65 30 66 31 67 32 68 33 69 34 70 33 71 34 72 73 74 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 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 12.2711 12.2711 12.2711 12.2711 13.2711 11.2711 13.2711 11.2711 7.4651 1.403 6.5991 2.269 5.7331 3.135 4.8671 4.001 8.3312 7.9651 6.9651 0.5369 0.903 1.903 12.2711 12.2711 13.1371 13.1371 11.405 11.405 13.1371 13.1371 11.405 11.405 12.2711 12.2711 6.2006 6.9976 2.6675 1.8705 6.1316 5.3346 2.7365 3.5335 4.4685 5.2656 4.3996 3.6025 8.6412 8.8681 8.0212 7.4282 8.2751 8.5021 7.5021 6.6551 6.4282 0.2269 0 0.8469 1.4399 0.593 0.366 1.366 2.213 2.4399 13.674 13.674 10.8681 10.8681 13.674 13.674 10.8681 10.8681 12.2711 12.2711 10.24 3.62 11.24 4.62 10.24 10.24 3.62 3.62 5.87 5.37 5.37 5.87 5.87 5.37 5.37 5.87 6.37 5.004 6.736 4.87 6.236 4.504 9.24 2.62 8.74 2.12 8.74 2.12 7.74 1.12 7.74 1.12 7.24 0.62 4.895 4.895 6.345 6.345 6.345 6.345 4.895 4.895 4.895 4.895 6.345 6.345 5.8331 6.68 6.9069 4.694 4.467 5.314 7.046 7.273 6.426 5.4069 4.56 4.3331 6.546 6.773 5.926 4.194 3.967 4.814 9.05 2.43 9.05 2.43 7.43 0.81 7.43 0.81 6.62 0 8 8 8 8 8 8 8 8 8 8 8 8 23 23 24 24 25 26 27 28 29 30 31 32 25 27 26 28 29 30 31 32 33 34 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 292 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3800600000000000000000000000000000000000306000000000000000014000001C04000000000800C150043201830000028000204200704200402000000888180800880820228091108420002080000888071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfonate;trimethyl-[6-(trimethylammonio)hexyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfonate;trimethyl-[6-(trimethylammonio)hexyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfonate;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfonate;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfonate;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 trimethyl-[6-(trimethylammonio)hexyl]ammonium;dibesylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H30N2.2C6H6O3S/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;2*7-10(8,9)6-4-2-1-3-5-6/h7-12H2,1-6H3;2*1-5H,(H,7,8,9)/q+2;;/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KQHXGIXCFWNHSW-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.23277935 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H40N2O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)CCCCCC[N+](C)(C)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)CCCCCC[N+](C)(C)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 131 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 516.23277935 34 0 0 0 0 0 0 0 3 -1