9552079 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 17 17 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 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 17 19 18 20 19 21 20 22 19 47 48 20 49 50 21 23 51 22 24 52 21 61 62 22 63 64 14 15 35 36 16 37 38 17 39 40 18 41 42 43 44 45 46 25 27 26 28 29 53 30 54 31 55 32 56 33 57 34 58 33 59 34 60 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 5 -1 19 21 9 11 1 1 6 -1 20 22 10 12 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 18.4545 2.866 11.5263 5.4641 13.2583 3.732 12.3923 4.5981 14.9904 2.866 14.1244 4.5981 8.9282 8.0622 9.7942 7.1962 10.6603 6.3301 12.3923 4.5981 14.1244 3.732 15.8564 2.866 15.8564 2 16.7224 3.732 16.7224 2 17.5885 3.732 17.5885 2.866 8.5297 9.3267 8.4607 7.6636 10.1928 9.3957 6.7976 7.5947 10.2617 11.0588 6.7287 5.9316 11.8554 12.9292 5.135 4.0611 14.9904 2.3291 15.3195 1.4631 16.7224 4.269 16.7224 1.4631 18.1254 4.269 14.6613 13.5874 5.135 4.5981 0.345 -3.655 2.345 1.845 2.345 1.845 0.845 3.345 2.345 0.345 0.845 0.345 1.845 2.345 2.345 1.845 1.845 2.345 1.845 2.345 1.845 0.845 1.845 -0.655 0.845 -1.155 2.345 -1.155 0.345 -2.155 1.845 -2.155 0.845 -2.655 1.37 1.37 2.82 2.82 2.82 2.82 1.37 1.37 1.37 1.37 2.82 2.82 0.535 0.535 3.655 3.655 2.965 0.655 0.535 -0.845 2.965 -0.845 -0.275 -2.465 2.155 -2.465 0.535 0.535 0.655 -0.275 8 8 8 8 8 8 8 8 8 8 8 8 23 23 24 24 25 26 27 28 29 30 31 32 25 27 26 28 29 30 31 32 33 34 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 649 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BC000060000000000000000000000000000000000306000000000000000014000001C0210000000080AC1102431C082C00000A00024426400820001210700098800006688882022C19B9184200860900248C8271000000000004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>E</I>)-2-[6-[[amino-[(<I>E</I>)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]methylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methylidene]guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H30Cl2N10/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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GHXZTYHSJHQHIJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.2031964 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H30Cl2N10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 505.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl 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 2021.10.14 504.2031964 34 0 0 0 2 2 0 0 1 -1