92295 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 17 7 7 7 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 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 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 23 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 9 10 14 20 52 53 5 22 6 30 55 36 60 61 36 62 11 15 12 16 13 17 13 18 19 21 37 38 25 26 20 39 22 40 23 41 24 42 23 43 44 45 24 46 47 27 48 28 49 29 50 29 51 54 31 32 33 56 34 57 35 36 35 59 58 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 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 6.4062 10.9959 12.7819 6.5998 5.7318 4.8678 0.5357 1.4075 10.1299 10.9959 9.2639 10.1299 9.2639 11.862 10.1299 11.9059 8.37 10.1139 8.37 11.914 12.728 7.4639 11.0119 7.4639 9.2639 10.9959 9.2639 10.9959 10.1299 3.9998 3.1357 3.996 2.2678 3.128 2.2639 1.4037 11.4634 12.2605 12.4393 8.3771 9.5734 8.3771 13.038 13.2649 12.418 11.0095 6.9282 8.727 11.5329 8.727 11.5329 12.7843 13.3177 10.1299 4.8702 3.1381 4.5317 1.7258 3.1256 0 0.5333 0.8718 0 6.6467 9.6918 6.1225 6.6192 6.1159 6.5992 5.1025 6.1467 7.6467 6.6467 8.1467 7.6467 6.1467 5.1467 8.1535 6.112 9.1882 8.1814 9.1951 6.6467 6.6259 9.716 7.6675 4.6467 4.6467 3.6467 3.6467 3.1467 6.6125 6.1092 7.6125 6.6058 8.1092 7.6058 6.1025 5.6717 5.6717 7.8373 5.4921 9.492 8.8013 6.1098 6.9567 7.1836 10.3359 7.9796 4.9567 4.9567 3.3367 3.3367 10.3118 9.3797 2.5267 5.4959 5.4892 7.9246 7.9138 8.7292 6.2871 7.2192 4.7904 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 10 10 11 11 12 12 13 15 15 16 17 18 19 20 22 25 26 27 28 30 30 31 32 33 34 9 10 11 12 16 13 17 13 18 19 25 26 20 22 23 24 23 24 27 28 29 29 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 735 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000400000000000000000000000000000000003C60C1820000000000B1FC00001C00180000000C08C11E0433C0F36E1000A20326626400828420A1022018D8203864980820E2C0D1D1842408609000C8C8071080C00E88000040041200001000008008240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(3-amino-5-ethyl-6-phenyl-phenanthridin-5-ium-8-yl)iminohydrazino]benzamidine;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[(3-amino-5-ethyl-6-phenyl-8-phenanthridin-5-iumyl)imino]hydrazinyl]benzenecarboximidamide;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)iminohydrazinyl]benzenecarboximidamide;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)iminohydrazinyl]benzenecarboximidamide;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-(3-azanyl-5-ethyl-6-phenyl-phenanthridin-5-ium-8-yl)iminohydrazinyl]benzenecarboximidamide;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[N'-(3-amino-5-ethyl-6-phenyl-phenanthridin-5-ium-8-yl)iminohydrazino]benzamidine;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QNZJTSGALAVCLH-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.1938216 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H26ClN7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 117 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.1938216 36 0 0 0 0 0 0 0 2 -1