66977 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 7 7 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 15 17 16 18 17 39 40 17 41 42 18 43 44 18 45 46 8 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 35 36 37 38 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 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 4.269 13.7953 2.5369 3.403 15.5273 14.6613 8.5991 9.4651 7.7331 10.3312 6.8671 11.1972 6.001 12.0632 5.135 12.9292 3.403 14.6613 8.2006 8.9976 9.8637 9.0666 8.1316 7.3346 9.9326 10.7297 6.4685 7.2656 11.5957 10.7987 6.3996 5.6025 11.6647 12.4617 4.7365 5.5335 13.3278 12.5307 2 2.5369 3.9399 2.866 16.0643 15.5273 15.1982 14.1244 0.25 -0.25 0.25 -1.25 -0.25 1.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.06 0.87 -1.56 -1.56 0.06 -0.87 1.56 1.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 215 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0738000000000000000000000000000000000000000000000000000000000000000001C00100000000800C100040100024000002000000024000000010000000000000000000000020080000000000000000000011080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(10-guanidinodecyl)guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[10-(diaminomethylideneamino)decyl]guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[10-(diaminomethylideneamino)decyl]guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[10-(diaminomethylideneamino)decyl]guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[10-[bis(azanyl)methylideneamino]decyl]guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(10-guanidinodecyl)guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H28N6/c13-11(14)17-9-7-5-3-1-2-4-6-8-10-18-12(15)16/h1-10H2,(H4,13,14,17)(H4,15,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OZZMUVKANAPKGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.23754492 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H28N6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCCCCN=C(N)N)CCCCN=C(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCCCCN=C(N)N)CCCCN=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.23754492 18 0 0 0 0 0 0 0 1 -1