69115304 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 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 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 6 1 7 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 11 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 33 2 3 4 5 10 16 28 11 17 29 10 12 14 18 11 13 15 19 20 21 16 22 17 23 24 34 35 25 36 37 26 27 38 39 40 41 42 43 44 45 46 47 48 49 30 50 31 51 52 53 54 55 56 57 32 58 33 59 60 61 62 63 64 65 32 66 33 67 68 69 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 8 10 12 14 18 3 1 9 11 13 15 19 3 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 0.866 0 0.366 1.732 1.366 6.9445 6.9445 6.9445 6.9445 7.5281 7.5281 5.9982 5.9982 7.7545 7.7545 5.9982 5.9982 6.6371 6.6371 8.5281 8.5281 5.1322 5.1322 7.6517 7.6517 5.1322 5.1322 7.2551 7.2551 4.2662 4.2662 4.2662 4.2662 8.0253 8.3508 8.0253 8.3508 7.2271 6.4465 6.0471 7.2271 6.4465 6.0471 8.5281 9.1481 8.5281 8.5281 9.1481 8.5281 5.1322 5.1322 8.2684 7.588 7.035 8.2684 7.588 7.035 5.1322 5.1322 6.6658 7.4477 7.8445 6.6658 7.4477 7.8445 3.7293 3.7293 3.7293 3.7293 6.3457 5.8457 7.2117 6.8457 5.4797 1.5398 8.8842 3.1493 10.4936 2.3446 9.6889 2.8446 10.1889 3.7357 11.08 1.8446 9.1889 4.1009 11.4452 2.3446 9.6889 3.3446 10.6889 4.7304 12.0747 1.3446 8.6889 0.5893 7.9336 2.8446 10.1889 1.8446 9.1889 3.178 3.9056 10.5223 11.2499 4.2915 4.6909 3.9103 11.6358 12.0352 11.2546 1.7246 2.3446 2.9646 9.0689 9.6889 10.3089 3.9646 11.3089 4.7941 5.3471 4.6666 12.1385 12.6914 12.011 0.7246 8.0689 0.3967 0 0.7819 7.741 7.3443 8.1263 3.1546 10.4989 1.5346 8.8789 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 12 12 13 13 16 17 22 23 26 27 30 31 18 19 16 22 17 23 26 27 30 31 32 33 32 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800400000000000000000000000000102000000306000000000000040014000001C00000000000E0881180432C083000000A00324624430820000210200088800386488082022C0919184200860800048C8071080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-1,2,3-trimethyl-indol-1-ium;sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-1,2,3-trimethylindol-1-ium;sulfate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-1,2,3-trimethylindol-1-ium;sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-1,2,3-trimethylindol-1-ium;sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-1,2,3-trimethyl-indol-1-ium;sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-1,2,3-trimethyl-indol-1-ium;sulfate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C13H18N.H2O4S/c2*1-5-13(3)10(2)14(4)12-9-7-6-8-11(12)13;1-5(2,3)4/h2*6-9H,5H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KONOINJBZRRODZ-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.23957881 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H36N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(C(=[N+](C2=CC=CC=C21)C)C)C.CCC1(C(=[N+](C2=CC=CC=C21)C)C)C.[O-]S(=O)(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(C(=[N+](C2=CC=CC=C21)C)C)C.CCC1(C(=[N+](C2=CC=CC=C21)C)C)C.[O-]S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.23957881 33 2 0 2 0 0 0 0 3 -1