160227 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 78 79 80 81 82 83 84 85 53 53 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 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 1 1 1 1 1 1 1 1 -1 2 -1 3 1 4 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 10 24 25 26 20 29 30 31 6 10 12 21 7 14 34 8 15 35 9 13 36 11 18 23 16 37 17 19 38 13 39 40 41 42 16 43 44 17 45 46 47 48 49 50 22 51 52 20 53 54 22 55 56 57 58 59 60 61 62 63 27 64 65 28 66 67 68 69 70 28 71 72 73 74 32 75 76 33 77 78 79 80 81 33 82 83 84 85 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 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 5 6 10 12 21 1 1 6 5 14 7 34 2 1 7 6 8 15 35 1 1 8 7 9 13 36 1 1 9 8 18 11 23 2 1 10 3 16 5 37 2 1 11 9 17 19 38 1 1 20 4 22 19 55 2 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 78 79 80 81 82 83 84 85 0 7.1142 10.8855 4.2356 9.6287 9.6287 8.7626 7.8966 6.9866 10.5749 6.9786 8.7626 7.8966 10.5749 8.7787 11.1585 7.8807 6.0598 6.0432 5.1035 9.6287 5.1119 6.9943 11.4747 9.935 11.6935 10.8883 9.9368 3.2566 4.7322 4.0314 3.1483 4.0602 9.7186 9.502 8.6327 11.4146 6.9818 9.1612 8.3641 7.6846 7.286 10.3238 11.1123 8.9967 9.3878 11.6194 11.6194 7.4834 8.2816 6.468 5.6698 5.6458 6.4441 4.3699 10.2487 9.6287 9.0087 4.9073 4.5002 7.6143 6.9991 6.3743 11.9348 11.9362 9.3185 9.8051 11.3282 12.1945 12.0588 11.4258 10.6371 9.8089 9.32 3.1942 2.6366 5.1453 5.2352 4.6384 3.9049 3.4245 2.5423 2.9544 3.7482 4.5604 5.3353 0 8.9942 4.6866 7.7389 6.7389 6.2389 6.7389 6.232 8.0436 5.1904 8.2389 7.7389 6.4342 5.1974 7.2389 4.6696 6.7961 4.6407 5.1832 8.7389 6.2682 7.232 9.8021 9.3048 8.405 10.6122 10.3048 4.4824 3.8186 5.6655 3.4883 3.0781 5.8937 5.8196 7.1639 8.1755 4.3405 8.7138 8.7139 8.3215 7.6312 5.8673 6.1249 4.617 5.3129 6.8242 7.6536 4.1937 4.1967 7.2628 7.2782 4.1648 4.1678 5.6125 8.7389 9.3589 8.7389 6.8535 6.1668 7.2272 7.852 7.2368 9.3865 10.2162 9.3707 8.6986 7.904 8.0397 8.9059 10.9213 11.179 10.9115 10.2411 5.0993 4.4848 3.3563 4.1811 5.7921 6.2724 5.5389 3.6196 2.8994 2.5423 2.7117 5 6 5 6 5 6 6 6 5 6 7 8 9 10 11 20 21 34 35 36 23 37 38 55 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 689 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B00000003000000000000000000000001E2C400003060C0000000000060C00000001C00000000000F28C100040200030000000000000000000000000000000000000800000000020080000400000000008000011080C00F80000000000000009000048000200000200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methyl-pyrrolidin-1-ium;diiodide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methyl-1-pyrrolidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrrolidin-1-ium;diiodide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3<I>S</I>,5<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-1-methylpyrrolidin-1-ium;diiodide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrrolidin-1-ium;diiodide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methyl-pyrrolidin-1-ium;diiodide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methyl-pyrrolidin-1-ium;diiodide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H52N2.2HI/c1-28-15-13-23(30(3)17-5-6-18-30)21-22(28)9-10-24-25-11-12-27(31(4)19-7-8-20-31)29(25,2)16-14-26(24)28;;/h22-27H,5-21H2,1-4H3;2*1H/q+2;;/p-2/t22-,23-,24-,25-,26-,27-,28-,29-;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MFQJSNKMXLSFCD-UADHMQRGSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 682.22199 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H52I2N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 682.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CCC(CC1CCC3C2CCC4(C3CCC4[N+]5(CCCC5)C)C)[N+]6(CCCC6)C.[I-].[I-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[N+]5(CCCC5)C)C)[N+]6(CCCC6)C.[I-].[I-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 682.22199 33 8 8 0 0 0 0 0 3 -1