440120 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 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 1 -1 3 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 5 8 9 10 12 32 33 6 14 15 7 16 17 11 18 19 20 27 28 21 22 23 24 25 26 12 29 30 13 31 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 12 4 11 13 31 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 2 2.866 5.4641 4.5981 5.4641 4.5981 4.5981 5.4641 6.4641 4.4641 3.732 3.732 2.866 6.0747 5.6762 3.9875 4.386 5.2087 4.8101 4.8441 6.4641 7.0841 6.4641 4.4641 3.8441 4.4641 5.4641 6.0841 3.1215 3.52 3.732 5.135 4.5981 1.75 3.25 -2.25 2.25 -1.25 -0.75 0.25 -3.25 -2.25 -2.25 0.75 1.75 2.25 -1.3577 -0.6674 -0.6423 -1.3326 0.1423 0.8326 -3.25 -2.87 -2.25 -1.63 -1.63 -2.25 -2.87 -3.87 -3.25 0.8577 0.1674 2.37 1.94 2.87 5 12 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 158 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0733000000000000000000000000000000000000000000000000000000000000000001E00100000000828C180040208034000000800009008000000000000000000818800000200120080000400000410000000019848000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-6-(trimethylammonio)hexanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-6-(trimethylammonio)hexanoate IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-6-(trimethylazaniumyl)hexanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-azanyl-6-(trimethylazaniumyl)hexanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-6-(trimethylammonio)hexanoate InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MXNRLFUSFKVQSK-QMMMGPOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 188.152478 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H20N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 188.2673 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C[N+](C)(C)CCCCC(C(=O)[O-])N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[N+](C)(C)CCCC[C@@H](C(=O)[O-])N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 66.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 188.152478 13 1 1 0 0 0 0 0 1 1