2090 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 86 87 88 89 90 91 92 7 7 7 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 28 28 28 31 31 31 32 32 32 33 33 34 34 19 29 20 30 29 35 83 30 36 84 29 85 86 30 87 88 33 35 34 36 35 89 90 36 91 92 13 15 19 37 14 16 20 38 17 39 40 18 41 42 23 43 44 24 45 46 21 47 48 22 49 50 51 52 53 54 25 55 56 26 57 58 59 60 61 62 63 64 65 66 67 68 69 70 28 31 71 72 32 73 74 33 75 76 34 77 78 79 80 81 82 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 11 13 15 19 37 3 1 12 14 16 20 38 3 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 86 87 88 89 90 91 92 13.2583 7.1962 14.1244 8.9282 14.9904 8.0622 13.2583 9.7942 12.3923 10.6603 12.3923 5.4641 12.3923 4.5981 11.5263 5.4641 11.5263 3.732 13.2583 6.3301 11.5263 2.866 10.6603 4.5981 10.6603 2 11.5263 11.5263 14.1244 8.0622 12.3923 10.6603 12.3923 10.6603 13.2583 9.7942 11.8554 5.4641 13.0029 12.6044 4.9966 4.1996 11.1278 11.9248 5.6762 6.0747 10.9157 11.3142 3.3335 4.1306 13.8689 13.4704 6.7287 5.9316 12.1369 11.7383 3.2646 2.4675 10.9703 10.1233 10.3503 4.2881 4.0611 4.9081 10.9703 10.1233 10.3503 1.69 1.4631 2.31 11.3142 10.9157 11.7383 12.1369 12.6044 13.0029 10.4482 10.0497 12.1803 11.7817 10.8723 11.2708 14.6613 8.9282 14.9904 15.5273 7.5252 8.5991 12.3923 11.8554 11.1972 10.6603 3.25 -6.25 1.75 -6.25 3.25 -4.75 0.25 -4.75 1.75 -6.25 4.75 -6.25 5.75 -5.75 4.25 -7.25 6.25 -6.25 4.25 -5.75 7.25 -5.75 4.75 -7.75 7.75 -6.25 -1.75 -2.75 2.75 -5.75 -1.25 -3.25 -0.25 -4.25 1.25 -5.75 5.06 -5.63 5.6423 6.3326 -5.275 -5.275 3.775 3.775 -7.8326 -7.1423 6.3577 5.6674 -6.725 -6.725 4.1423 4.8326 -5.275 -5.275 7.1423 7.8326 -5.275 -5.275 5.2869 5.06 4.2131 -7.2131 -8.06 -8.2869 8.2869 8.06 7.2131 -5.7131 -6.56 -6.7869 -1.1674 -1.8577 -3.3326 -2.6423 -1.8326 -1.1423 -2.6674 -3.3577 0.3326 -0.3577 -4.8326 -4.1423 1.44 -6.87 3.87 2.94 -4.44 -4.44 2.37 1.44 -5.94 -6.87 3 3 11 12 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 601 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BC000000000000000000000000000000000000000000000000000000000000000001C00100000000D00C10004030002C000002000000024000000010000000100000000008000020080000000000000000000011080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[amino-[6-[[amino-[[amino(2-ethylhexylimino)methyl]amino]methylidene]amino]hexylimino]methyl]-2-(2-ethylhexyl)guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[<I>N</I>&apos;-[6-[[amino-[[<I>N</I>&apos;-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[N'-[6-[[azanyl-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)amidino]amino]methylene]amino]hexyl]amidino]-2-(2-ethylhexyl)guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LFVVNPBBFUSSHL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 508.46894183 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H56N10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 508.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 178 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 508.46894183 36 2 0 2 0 0 0 0 1 36