9399 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 35 35 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 2 -1 7 1 8 1 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 30 31 32 13 15 14 16 13 57 14 58 9 11 17 18 10 12 19 20 13 33 34 14 35 36 15 37 38 16 39 40 21 22 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 23 25 24 26 29 59 30 60 31 61 32 62 28 29 31 30 32 63 64 65 66 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 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 13 3 5 9 21 3 1 14 4 6 10 22 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 10.4721 10.4721 3.352 5.12 1.986 6.486 1.62 6.852 1.62 6.852 2.486 5.986 2.486 5.986 3.352 5.12 1.12 0.62 7.352 7.852 2.986 5.486 3.986 5.986 2.486 4.486 3.986 4.486 4.486 5.486 2.986 3.986 1.408 1.0094 7.0641 7.4626 2.0875 2.8846 6.3846 5.5875 3.5641 3.9626 4.9079 4.5094 0.5831 0.81 1.6569 0.62 0 0.62 7.889 7.662 6.8151 7.852 8.472 7.852 1.366 7.106 4.296 6.606 1.866 4.176 5.106 5.796 2.676 3.366 6.934 4.434 2.403 9.4651 3.769 8.0991 1.403 10.4651 2.403 9.4651 0.903 10.9651 2.903 8.9651 1.403 10.4651 0.5369 1.403 11.3312 10.4651 3.769 8.0991 3.769 7.2331 4.635 8.0991 5.501 6.3671 4.635 6.3671 5.501 7.2331 2.9856 2.2953 8.8825 9.5728 0.428 0.428 11.4401 11.4401 0.8204 1.5106 11.0477 10.3575 0.8469 0 0.2269 2.023 1.403 0.783 11.0212 11.8681 11.6412 9.8451 10.4651 11.0851 3.769 8.0991 3.232 7.2331 4.635 8.636 4.635 5.8301 6.038 7.2331 3 3 8 8 8 8 8 8 8 8 8 8 8 8 13 14 21 21 22 22 23 24 25 26 27 27 28 28 5 6 23 25 24 26 29 30 31 32 29 31 30 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 544 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B38000018000000000000000000000000000000003C7881000000000000014000001E00000800000C04E198063208830006008002204200000200002000000888000808881A262280B11987700024C0019CB80790C0F00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol;dibromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(2-hydroxy-4,4-dimethyl-2-morpholin-4-iumyl)phenyl]phenyl]-4,4-dimethyl-2-morpholin-4-iumol;dibromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol;dibromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol;dibromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(4,4-dimethyl-2-oxidanyl-morpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol;dibromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol;dibromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OPYKHUMNFAMIBL-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 574.08648 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H34Br2N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 574.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C.[Br-].[Br-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C.[Br-].[Br-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 572.08853 32 2 0 2 0 0 0 0 3 -1