70702454 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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 3 1 1 1 2 3 3 4 4 4 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 8 12 3 5 8 5 7 9 10 7 8 11 13 14 15 16 17 18 19 20 21 22 23 24 25 1 1 1 2 1 1 2 1 1 1 2 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 2.866 4.5981 4.5981 5.4641 5.4641 3.732 4.5981 3.732 6.3301 6.3301 2.866 2 4.5981 6.6401 6.8671 6.0201 6.0201 6.8671 6.6401 3.176 2.3291 2.556 2.31 1.4631 1.69 -0.5 -1.5 -0.5 1 0 1 1.5 0 1.5 -0.5 1.5 0 2.12 0.9631 1.81 2.0369 -1.0369 -0.81 0.0369 2.0369 1.81 0.9631 0.5369 0.31 -0.5369 8 8 8 8 8 8 3 3 4 4 6 6 5 8 5 7 7 8 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 152 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C07230000000000000000000000000000000000000002C0000000000000000018000001E00040000000C08819E02328492181400A00324624400828820212020209820344C9A0C26E2C4B19B84302864C011C8E8079050010E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 2-methoxy-3,5,6-trimethyl-1-oxido-pyridin-1-ium IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 2-methoxy-3,5,6-trimethyl-1-oxidopyridin-1-ium IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 2-methoxy-3,5,6-trimethyl-1-oxidopyridin-1-ium IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 2-methoxy-3,5,6-trimethyl-1-oxidanidyl-pyridin-1-ium IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 2-methoxy-3,5,6-trimethyl-1-oxido-pyridin-1-ium InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C9H13NO2/c1-6-5-7(2)9(12-4)10(11)8(6)3/h5H,1-4H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 RUJPTHIGNGANLB-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 167.094629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C9H13NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 167.20502 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=C([N+](=C1C)[O-])OC)C SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=CC(=C([N+](=C1C)[O-])OC)C Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 34.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 167.094629 12 0 0 0 0 0 0 0 1 1