69111557 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 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 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 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 31 2 3 4 5 10 14 26 11 15 27 10 12 16 17 11 13 18 19 20 21 14 22 15 23 24 25 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 28 50 29 51 30 52 31 53 54 55 56 57 58 59 30 60 31 61 62 63 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 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 0.866 0 0.366 1.732 1.366 6.9443 6.9443 6.9443 6.9443 7.5279 7.5279 5.9981 5.9981 5.9981 5.9981 7.7543 6.6369 7.7543 6.6369 8.5279 8.5279 5.132 5.132 5.132 5.132 7.255 7.255 4.266 4.266 4.266 4.266 8.1179 8.2566 7.3908 7.2269 6.4464 6.0469 8.1179 8.2566 7.3908 7.2269 6.4464 6.0469 8.5279 9.1479 8.5279 8.5279 9.1479 8.5279 5.132 5.132 5.132 5.132 6.6656 7.4476 7.8443 6.6656 7.4476 7.8443 3.7291 3.7291 3.7291 3.7291 5.6894 5.1894 6.5554 6.1894 4.8234 1.5398 8.2278 3.1493 9.8372 2.3446 9.0325 2.8446 9.5325 1.8446 8.5325 3.7357 4.1009 10.4236 10.7888 2.3446 9.0325 3.3446 10.0325 1.3446 8.0325 0.5893 7.2772 2.8446 9.5325 1.8446 8.5325 3.2335 4.0992 4.2379 4.2915 4.6909 3.9103 9.9214 10.7872 10.9258 10.9794 11.3788 10.5982 1.7246 2.3446 2.9646 8.4125 9.0325 9.6525 3.9646 10.6525 0.7246 7.4125 0.3967 0 0.7819 7.0846 6.6879 7.4699 3.1546 9.8425 1.5346 8.2225 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 15 22 23 24 25 28 29 14 22 15 23 24 25 28 29 30 31 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 312 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 0 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 1,2,3,3-tetramethylindol-1-ium;sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,2,3,3-tetramethylindol-1-ium;sulfate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,2,3,3-tetramethylindol-1-ium;sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,2,3,3-tetramethylindol-1-ium;sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,2,3,3-tetramethylindol-1-ium;sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,2,3,3-tetramethylindol-1-ium;sulfate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C12H16N.H2O4S/c2*1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;1-5(2,3)4/h2*5-8H,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UFUXHPQEAFDMDD-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.20827868 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H32N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=[N+](C2=CC=CC=C2C1(C)C)C.CC1=[N+](C2=CC=CC=C2C1(C)C)C.[O-]S(=O)(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=[N+](C2=CC=CC=C2C1(C)C)C.CC1=[N+](C2=CC=CC=C2C1(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 2021.05.07 444.20827868 31 0 0 0 0 0 0 0 3 -1