104981 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 53 53 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 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 30 30 31 31 32 32 33 7 8 9 11 12 15 16 25 63 64 27 66 67 10 34 35 13 36 37 14 38 39 12 40 41 42 43 44 45 46 47 48 49 50 51 52 17 20 18 21 19 23 19 22 24 29 30 25 53 26 54 27 55 28 56 26 57 28 58 31 59 32 60 33 61 33 62 65 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 2 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 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 5.0806 5.0806 8.3984 4.9343 6.7202 0.5381 7.5324 9.2644 8.8984 6.6663 7.8984 5.8003 10.1304 8.3984 4.0682 4.9343 3.2022 4.0682 3.2022 4.0682 5.8443 4.0522 2.3083 2.3083 5.8523 4.9502 1.4022 1.4022 4.9343 3.2022 4.9343 3.2022 4.0682 7.1338 7.9309 9.6629 8.8659 9.3733 9.3733 7.0649 6.2678 8.4353 7.5884 7.3614 5.4018 6.1988 9.8204 10.6674 10.4404 7.8614 8.0884 8.9353 6.3776 3.5117 2.3155 2.3155 4.9478 0.8665 5.4712 2.6653 5.4712 2.6653 6.7226 7.256 4.0682 0 0.5405 2.5306 0 9.1812 9.1812 12.2263 8.6571 8.6812 9.6812 8.3152 9.1812 10.0472 8.6812 9.1812 7.4492 8.6812 10.1812 9.1812 10.6812 10.1812 7.6812 10.6881 11.7227 8.6466 10.7159 11.7297 12.2505 9.1604 10.202 7.1812 7.1812 6.1812 6.1812 5.6812 8.2063 8.2063 10.1562 10.1562 7.9167 8.7137 9.6562 9.6562 10.3572 10.5842 9.7372 8.2063 8.2063 8.6443 8.8712 9.7182 7.7592 6.9122 7.1392 10.3719 12.0265 8.0266 11.3358 12.8705 10.5141 7.4912 7.4912 5.8712 5.8712 12.8463 11.9143 5.0612 8.965 8.0371 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 15 16 16 17 17 18 18 19 20 20 21 22 23 24 25 27 29 30 31 32 15 16 17 18 21 19 23 19 22 24 29 30 25 26 27 28 26 28 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 555 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B80000003000000000000000000000000000000003C60C1000000000000B1FC00001C00100000000C08C11E0432C0F34C1000A0032462440082802021022008D8203864980820E2C0D1D1842408609000C8C8071080C00E88000040041200001000008008240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,8-diamino-6-phenyl-phenanthridin-5-ium-5-yl)propyl-diethyl-methyl-ammonium;diiodide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,8-diamino-6-phenyl-5-phenanthridin-5-iumyl)propyl-diethyl-methylammonium;diiodide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium;diiodide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3,8-bis(azanyl)-6-phenyl-phenanthridin-5-ium-5-yl]propyl-diethyl-methyl-azanium;diiodide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(3,8-diamino-6-phenyl-phenanthridin-5-ium-5-yl)propyl-diethyl-methyl-ammonium;diiodide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XJMOSONTPMZWPB-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 668.08729 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H34I2N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 668.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[I-].[I-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[I-].[I-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 668.08729 33 0 0 0 0 0 0 0 3 -1