56843679 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 16 8 8 8 8 7 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 1 1 1 1 2 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 25 25 25 25 26 26 27 27 28 28 28 2 3 4 19 58 27 28 26 65 66 8 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 18 45 46 17 47 48 20 49 50 19 21 22 51 52 53 23 54 24 55 24 56 57 26 27 59 60 61 62 63 64 67 68 69 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 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 11.7953 11.7953 12.7953 10.7953 5.3001 8.7642 6.5991 5.7331 7.4651 4.8671 8.3312 4.001 9.1972 3.135 10.0632 2.269 1.403 10.9292 11.7953 0.5369 10.9292 12.6613 11.7953 12.6613 7.0321 7.8982 6.1661 4.434 6.9976 6.2006 5.3346 6.1316 7.0666 7.8637 5.2656 4.4685 8.7297 7.9326 3.6025 4.3996 8.7987 9.5957 3.5335 2.7365 10.4617 9.6647 1.8705 2.6675 1.8015 1.0044 0.2269 0 0.8469 10.3923 13.1982 11.7953 13.1982 12.3322 7.4307 6.6336 7.4996 8.2967 5.7676 6.5646 9.3011 8.7642 4.1241 3.8971 4.744 3.62 4.62 3.62 3.62 7.9669 7.9669 2.62 2.12 2.12 2.62 2.62 2.12 2.12 2.62 2.62 2.12 2.62 2.12 2.62 2.12 1.12 2.12 0.62 1.12 7.9669 7.4669 7.4669 7.4669 3.095 3.095 1.645 1.645 1.645 1.645 3.095 3.095 3.095 3.095 1.645 1.645 1.645 1.645 3.095 3.095 3.095 3.095 1.645 1.645 3.095 3.095 2.6569 1.81 1.5831 0.81 2.43 0 0.81 4.93 8.4419 8.4419 6.992 6.992 6.992 6.992 7.6569 8.5869 8.0039 7.1569 6.93 8 8 8 8 8 8 18 18 19 21 22 23 19 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 383 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 2 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 00000371F07A3800400000000000000000000000000000000000300000000000000000010000001E04100800000C00E1D8063201804004828002204200704200402000000888980000880820228011108020002290000888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-dodecylbenzenesulfonic acid;3-methoxypropan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-dodecylbenzenesulfonic acid;3-methoxy-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-dodecylbenzenesulfonic acid;3-methoxypropan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-dodecylbenzenesulfonic acid;3-methoxypropan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-dodecylbenzenesulfonic acid;3-methoxypropan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-laurylbesylic acid;3-methoxypropylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H30O3S.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-6-4-2-3-5/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-5H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ACDXCJCGAMAAPB-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.27562996 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H41NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.COCCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.COCCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.27562996 28 0 0 0 0 0 0 0 2 1