71537 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 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 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 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 5 16 24 25 17 26 27 28 6 10 19 8 12 31 8 9 11 32 13 33 14 15 23 11 34 35 36 37 18 38 39 22 40 41 20 22 21 42 43 18 44 45 20 21 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 29 66 67 30 68 69 70 71 72 30 73 74 75 76 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 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 3 10 6 19 2 1 6 5 12 8 31 2 1 7 8 9 11 32 1 1 8 6 7 13 33 1 1 9 7 15 14 23 2 1 17 4 21 20 46 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 2.5657 0 6.73 6.6929 6.746 7.6121 6.746 7.6121 6.73 5.88 5.88 8.5221 8.5221 7.628 5.7781 7.628 6.6968 8.5301 5.8063 7.6364 5.7613 8.5301 5.8678 6.22 5.7432 7.6929 6.3802 5.743 7.9982 7.187 8.3449 7.4789 8.3449 5.2694 5.668 5.668 5.2694 9.1337 8.7266 8.7266 9.1337 5.1656 5.578 7.2271 8.0253 5.9582 8.7436 9.1401 5.5943 5.2237 6.0184 8.2464 7.8499 5.5433 5.1522 9.0682 5.5537 5.3333 6.182 5.6867 5.9038 6.7533 5.6426 5.1314 5.8438 7.6305 8.2998 6.0682 5.8148 5.5492 5.1541 5.9369 8.5656 8.3062 7.6 6.7703 5.0608 5.0608 1.3935 8.6317 2.435 2.935 4.435 3.935 5.4765 2.935 3.935 2.4282 4.4418 6.0043 5.9971 0.8657 7.6317 1.3866 2.093 7.0892 7.082 5.4835 4.9698 0.5333 1.2312 8.6356 9.5816 8.319 9.5878 10.1725 3.3657 4.8657 3.5044 3.0427 2.3524 4.5176 3.8274 2.3268 3.0135 3.8566 4.5432 6.0938 5.4103 0.3929 0.3898 8.0525 0.8045 1.4974 2.6756 1.881 1.5104 6.9784 7.6713 7.6624 6.9665 5.7914 5.5044 4.6557 4.4353 0.8495 0 0.2171 1.843 1.1307 0.6195 8.0187 8.509 10.1173 9.3272 8.908 8.1252 7.7301 9.3378 10.1259 10.6348 10.6316 6 5 5 6 6 5 5 6 7 8 9 17 19 31 32 33 23 46 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B00000003000000000000000000000001600000003C6081000000000000B00000001C00000000000FA8C100040200030000008002204200000000002000000008000800080000020081000400000080008800031080C00F80000000000000009000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naphtho[2,1-f]quinolin-1-ium;diiodide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methyl-1-pyrrolidin-1-iumyl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naphtho[2,1-f]quinolin-1-ium;diiodide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>a</I><I>S</I>,4<I>b</I><I>R</I>,8<I>S</I>,10<I>a</I><I>R</I>,10<I>b</I><I>S</I>,12<I>a</I><I>S</I>)-1,1,10<I>a</I>,12<I>a</I>-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-3,4,4<I>a</I>,4<I>b</I>,5,7,8,9,10,10<I>b</I>,11,12-dodecahydro-2<I>H</I>-naphtho[2,1-f]quinolin-1-ium;diiodide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naphtho[2,1-f]quinolin-1-ium;diiodide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naphtho[2,1-f]quinolin-1-ium;diiodide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aS,4bR,8S,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-naphtho[2,1-f]quinolin-1-ium;diiodide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H46N2.2HI/c1-25-14-12-21(28(5)17-6-7-18-28)19-20(25)10-11-22-23(25)13-15-26(2)24(22)9-8-16-27(26,3)4;;/h10,21-24H,6-9,11-19H2,1-5H3;2*1H/q+2;;/p-2/t21-,22+,23-,24-,25-,26-;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GGAGIPMNQXAXNH-XDMKMBKMSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.17504 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H46I2N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCC(CC1=CCC3C2CCC4(C3CCC[N+]4(C)C)C)[N+]5(CCCC5)C.[I-].[I-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC[N+]4(C)C)C)[N+]5(CCCC5)C.[I-].[I-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.17504 30 6 6 0 0 0 0 0 3 -1