70657596 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 20 17 17 9 9 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 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 4 -1 5 -1 2 3 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 20 22 21 23 22 24 23 25 22 50 51 23 52 53 24 26 54 25 27 55 24 60 61 25 62 63 17 18 38 39 19 40 41 20 42 43 21 44 45 46 47 48 49 28 30 29 31 32 56 33 57 34 58 35 59 36 64 37 65 36 66 37 67 1 1 1 2 1 2 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 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 8 -1 22 24 12 14 3 1 9 -1 23 25 13 15 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 8.4957 16.9914 1.403 9.3617 7.6297 10.0632 4.001 11.7953 2.269 10.9292 3.135 13.5273 1.403 12.6613 3.135 7.4651 6.5991 8.3312 5.7331 9.1972 4.8671 10.9292 3.135 12.6613 2.269 14.3933 1.403 15.2594 2.269 14.3933 0.5369 16.1254 2.269 15.2594 0.5369 16.1254 1.403 7.0666 7.8637 6.9976 6.2006 8.7297 7.9326 5.3346 6.1316 8.7987 9.5957 5.2656 4.4685 10.3923 11.4662 3.672 2.5981 13.5273 0.866 15.2594 2.8059 13.8564 0 13.1982 12.1244 3.672 3.135 16.6623 2.8059 15.2594 0 0 6.5 2.5 0.5 0.5 8.5 8 8.5 8 7 9.5 8.5 6.5 7 6.5 8 8.5 8.5 8 8 8.5 8 8.5 8 7 8 5.5 8.5 5 7 5 8 4 6.5 4 7 3.5 7.525 7.525 8.975 8.975 8.975 8.975 7.525 7.525 7.525 7.525 8.975 8.975 6.69 6.69 9.81 9.81 9.12 6.81 9.12 5.31 6.69 5.31 6.69 6.69 6.81 5.88 8.31 3.69 5.88 3.69 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 9 26 26 27 27 28 29 30 31 32 33 34 35 24 25 28 30 29 31 32 33 34 35 36 37 36 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 649 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BC180060008000000000000000000000000000000306000000000000000014000001C0210000000080AC1102431C082C00000A00024426400820001210700098800006688882022C19B9184200860900248C8271000000000004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[6-[[amino-[[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;difluoride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[amino-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine;difluoride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;difluoride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;difluoride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[6-[[azanyl-[[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine;difluoride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;2-[6-[[amino-[[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;difluoride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H30Cl2N10.Ca.2FH/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);;2*1H/q;+2;;/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VBQVZEUIDCFODH-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.1625936 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H30CaCl2F2N10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.[F-].[F-].[Ca+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl.[F-].[F-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 178 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.1625936 37 0 0 0 2 0 2 0 4 -1