65403 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 8 8 7 7 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 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 10 12 11 13 10 24 11 25 6 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 26 27 28 29 30 31 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 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 9.7942 2.866 8.9282 3.732 6.3301 7.1962 5.4641 8.0622 4.5981 8.9282 3.732 10.6603 2 6.7287 5.9316 6.7976 7.5947 5.0656 5.8626 8.4607 7.6636 4.9966 4.1996 9.4651 3.1951 10.3503 11.1972 10.9703 1.69 1.4631 2.31 0.905 0.905 -0.595 -0.595 0.905 0.405 0.405 0.905 0.905 0.405 0.405 0.405 0.405 1.38 1.38 -0.0699 -0.0699 -0.0699 -0.0699 1.38 1.38 1.38 1.38 -0.905 -0.905 -0.1319 0.095 0.9419 0.9419 0.095 -0.1319 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 151 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733000000000000000000000000000000000000000000000000000000000000000001E0010000000080081800202000040040020000020000000000000000000000030000000000200000000000004000000000180C0200000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl heptanediimidate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptanediimidic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl heptanediimidate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl heptanediimidate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl heptanediimidate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptanediimidic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H18N2O2/c1-12-8(10)6-4-3-5-7-9(11)13-2/h10-11H,3-7H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LRPQMNYCTSPGCX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.136827821 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H18N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=N)CCCCCC(=N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=N)CCCCCC(=N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.136827821 13 0 0 0 0 0 0 0 1 -1