10649 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 17 17 7 7 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 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 2 -1 3 1 4 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 36 15 17 19 16 18 20 25 73 74 26 75 76 8 9 37 38 10 39 40 11 41 42 12 43 44 13 45 46 14 47 48 15 49 50 16 51 52 53 54 55 56 21 27 22 28 23 29 24 30 25 31 26 32 25 57 26 58 33 59 34 60 61 62 63 64 65 66 35 67 36 68 35 69 36 70 71 72 1 1 2 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 2 1 2 1 1 1 1 1 2 1 2 2 1 2 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 64 65 66 67 68 69 70 71 72 73 74 75 76 2.5281 0 12.5882 8.258 12.5882 8.258 10.8561 9.9901 10.8561 9.9901 11.7221 9.124 11.7221 9.124 12.5882 8.258 13.4542 7.392 11.7221 9.124 13.4542 7.392 11.7221 9.124 12.5882 8.258 14.3481 6.4981 10.8561 9.9901 14.3481 6.4981 15.2542 5.592 15.2542 5.592 11.4667 11.0682 9.3795 9.778 10.2455 10.6441 10.6007 10.2021 12.3327 11.9342 8.5135 8.912 11.1116 11.5101 9.7346 9.3361 13.1987 12.8002 7.6474 8.046 11.1852 9.661 14.341 6.5052 11.1661 10.3192 10.5461 9.6801 10.527 10.3001 14.341 6.5052 15.7899 5.0563 15.7899 5.0563 12.0512 13.1251 8.795 7.7211 7.3072 7.3072 3.31 11.81 0.31 14.81 7.31 7.81 6.31 8.81 5.81 9.31 4.81 10.31 4.31 10.81 2.81 12.31 2.81 12.31 1.81 13.31 1.81 13.31 1.31 13.81 3.3447 11.7753 3.31 11.81 1.2753 13.8447 2.8308 12.2892 1.7892 13.3308 7.2023 7.8926 7.9177 7.2274 6.4177 5.7274 8.7023 9.3926 5.7023 6.3926 9.4177 8.7274 4.9177 4.2274 10.2023 10.8926 4.2023 4.8926 10.9177 10.2274 1.5 13.62 3.9646 11.1554 3.8469 3.62 2.7731 11.2731 11.5 12.3469 0.6554 14.4646 3.1429 11.9771 1.4771 13.6429 0 0 15.12 15.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 17 17 18 18 19 20 21 21 22 22 23 24 27 28 31 32 33 34 17 19 18 20 21 27 22 28 23 24 25 31 26 32 25 26 33 34 35 36 35 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B80000600000000000000000000000000000000003C7881000000000000B1FE00001C00100000000C08C11E0432C0F34C1000A0032462440082802021022008D8203864980820E2C0D1D1842408609000C8C8071080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[10-(4-amino-2-methyl-quinolin-1-ium-1-yl)decyl]-2-methyl-quinolin-1-ium-4-amine;dichloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[10-(4-amino-2-methyl-1-quinolin-1-iumyl)decyl]-2-methyl-4-quinolin-1-iumamine;dichloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;dichloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;dichloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[10-(4-azanyl-2-methyl-quinolin-1-ium-1-yl)decyl]-2-methyl-quinolin-1-ium-4-amine;dichloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-[10-(4-amino-2-methyl-quinolin-1-ium-1-yl)decyl]-2-methyl-quinolin-1-ium-4-yl]amine;dichloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H38N4.2ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LTNZEXKYNRNOGT-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 526.2630027 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H40Cl2N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 527.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-].[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-].[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 526.2630027 36 0 0 0 0 0 0 0 3 -1