23709221 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 75 76 77 16 11 8 8 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 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 2 1 3 -1 1 1 1 1 2 6 6 7 7 8 8 9 9 9 10 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 18 19 19 19 20 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 3 4 5 22 3 31 75 32 76 33 77 28 29 30 11 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 48 49 21 50 51 20 52 53 23 54 55 22 24 25 56 57 58 26 59 27 60 27 61 62 31 63 64 32 65 66 33 67 68 69 70 71 72 73 74 1 2 2 1 7 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 2 1 1 1 1 1 1 1 2 1 1 1 1 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 70 71 72 73 74 75 76 77 11.7953 12.6613 11.7953 12.7953 10.7953 4.001 9.1972 5.7331 6.5991 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 5.7331 7.4651 6.5991 4.8671 8.3312 5.7331 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 6.1316 5.3346 7.8637 7.0666 6.8112 7.2097 4.4685 5.2656 7.9326 8.7297 5.521 5.1225 3.4641 9.7341 5.1962 3.62 5.12 4.62 3.62 3.62 10.43 10.43 7.43 9.93 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 10.43 10.43 8.93 9.93 9.93 8.43 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 10.9049 10.9049 10.9049 10.9049 8.3474 9.0377 9.455 9.455 9.455 9.455 9.0126 8.3223 10.12 10.12 7.12 8 8 8 8 8 8 21 21 22 24 25 26 22 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 421 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3820400000000000000000000000000000000000300000000000000000010000001E04000800000C00E1D8063201830002028002204200704200402000000888180800880A30228011108020002080009888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-laurylbesylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H30O3S.C6H15NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;8-4-1-7(2-5-9)3-6-10;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);8-10H,1-6H2;/q;;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HNLGIVUOXZXQAC-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.27870358 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H44NNaO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].C(CO)N(CCO)CCO.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].C(CO)N(CCO)CCO.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.27870358 33 0 0 0 0 0 0 0 3 -1