5314 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 8 8 8 8 7 7 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 5 1 6 1 1 1 2 2 3 4 5 5 5 5 6 6 6 6 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 17 17 17 17 18 18 18 16 19 15 20 19 20 8 9 10 11 7 12 13 14 15 23 24 16 21 22 36 37 38 33 34 35 39 40 41 31 32 42 28 29 30 25 26 27 45 46 43 44 18 20 47 48 19 49 50 1 1 1 1 2 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 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 5.4641 9.7942 6.3301 8.9282 2.866 12.3923 11.5263 3.732 2 2.366 3.366 13.2583 12.8923 11.8923 10.6603 4.5981 8.0622 7.1962 6.3301 8.9282 4.1306 3.3335 11.1278 11.9248 12.4292 11.5823 11.3554 12.3554 13.2023 13.4292 13.5683 13.7953 2.903 2.056 1.8291 1.69 1.4631 2.31 2.8291 3.676 3.903 12.9483 4.1996 4.9966 11.0588 10.2617 7.6636 8.4607 7.5947 6.7976 0.25 -0.25 -1.25 1.25 -0.25 0.25 -0.25 0.25 -0.75 0.616 -1.116 0.75 -0.616 1.116 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.7249 0.7249 -0.7249 -0.7249 1.426 1.653 0.806 -0.926 -1.153 -0.306 0.2131 1.06 0.926 1.153 0.306 -0.2131 -1.06 -1.2869 -1.426 -1.653 -0.806 1.2869 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 2 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 284 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0733800000000000000000000000000000000000000000000000000000000000000001E00000000000800E180060208030004000800009008000000000000000000010800000200100000000300000400001000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 trimethyl-[2-[4-oxo-4-[2-(trimethylammonio)ethoxy]butanoyl]oxyethyl]ammonium IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[1,4-dioxo-4-[2-(trimethylammonio)ethoxy]butoxy]ethyl-trimethylammonium IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 trimethyl-[2-[4-oxidanylidene-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[4-keto-4-[2-(trimethylammonio)ethoxy]butanoyl]oxyethyl-trimethyl-ammonium InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 AXOIZCJOOAYSMI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 290.220557 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H30N2O4+2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 290.399 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 52.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 290.220557 20 0 0 0 0 0 0 0 1 1