16682477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 -1 4 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 14 10 7 23 24 5 9 12 6 7 8 10 13 11 15 11 16 14 17 18 19 20 14 21 22 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 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 1.403 1.403 2.3024 3.1629 2.269 2.269 1.403 3.1629 4.069 1.403 4.069 3.1514 0.5369 0.5369 3.1558 4.6047 4.6047 2.5314 3.1442 3.7713 0 0 2.8393 1.7654 4.6546 0.6546 6.6843 1.6199 2.1546 3.1546 1.6546 3.6892 2.1337 3.6546 3.1754 0.62 2.1546 3.1546 4.3092 1.8217 3.4874 0.6271 0 0.6128 1.8446 3.4646 6.9943 6.9943 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 8 9 10 13 5 9 6 7 8 10 13 11 11 14 14 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 188 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07230000010000000000000000000000000000000003C4000000000000000B1F000001E0040080001AC0CC19E043EC6F30C1000A0033467440482802031622408D8203F6CB80A26E2C0919384300864C011D8CA1790C0B00E00100100010290000020020002052000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-1-methyl-quinolin-1-ium-8-olate;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-1-methyl-8-quinolin-1-iumolate;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-1-methylquinolin-1-ium-8-olate;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-1-methylquinolin-1-ium-8-olate;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromanyl-1-methyl-quinolin-1-ium-8-olate;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-1-methyl-quinolin-1-ium-8-olate;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H8BrNO.H2O/c1-12-6-2-3-7-8(11)4-5-9(13)10(7)12;/h2-6H,1H3;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 POIXFBIVRMJAAR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.98949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H10BrNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.10 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+]1=CC=CC2=C(C=CC(=C21)[O-])Br.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[N+]1=CC=CC2=C(C=CC(=C21)[O-])Br.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 27.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 254.98949 14 0 0 0 0 0 0 0 2 -1