187 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 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 8 9 9 4 5 6 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 10 24 25 26 1 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 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 5.4641 6.3301 2.866 3.732 2 2.366 3.366 4.5981 6.3301 7.1962 4.1306 3.3335 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 4.1996 4.9966 7.5062 7.7331 6.8862 0.567 -0.933 0.067 0.567 -0.433 0.933 -0.799 0.067 0.067 0.567 1.0419 1.0419 0.1039 -0.743 -0.9699 1.243 1.47 0.623 -1.109 -1.336 -0.489 -0.408 -0.408 0.0301 0.877 1.1039 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 115 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0623000000000000000000000000000000000000000000000000000000000000000001E00000000000000E180060208030004000800009008000000000000000000000800000200000000000300000000001000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-acetoxyethyl(trimethyl)ammonium IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-acetyloxyethyl(trimethyl)ammonium IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-acetyloxyethyl(trimethyl)azanium IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-acetyloxyethyl(trimethyl)azanium IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-acetoxyethyl(trimethyl)ammonium InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OIPILFWXSMYKGL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 146.118104 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H16NO2+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 146.20744 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OCC[N+](C)(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OCC[N+](C)(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 146.118104 10 0 0 0 0 0 0 0 1 1