1.0 2016-09-30 22:39:50 UTC 2020-05-11 20:21:57 UTC BMDB0001009 BMDB01009 N-Methylnicotinium 1-Methyl-3-(1-methyl-2-pyrrolidinyl)-pyridinium N-Methylnicotinium acetate N-Methylnicotinium ion Nicotine isomethiodide Nicotine isomethonium ion N-Methylnicotinium acetate, (R)-isomer N-Methylnicotinium acetate, (S)-isomer N-Methylnicotinium bromide N-Methylnicotinium, (R)-isomer N-Methylnicotinium, (S)-isomer N-Methylnicotinium, (iodide(S))-isomer, 3H-labeled N-Methylnicotinium, bromide(S)-isomer N-Methylnicotinium, iodide(R)-isomer N-Methylnicotinium, iodide(S)-isomer N-Methylnicotinium C11H17N2 177.2661 177.139173554 1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium nicotine isomethonium ion 24554-05-0 CN1CCCC1C1=CC=C[N+](C)=C1 InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1 HIOROZIUERMMRQ-UHFFFAOYSA-N belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. Organic compounds Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Pyrrolidinylpyridines Alkaloids and derivatives Aralkylamines Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives N-alkylpyrrolidines N-methylpyridinium compounds Organic cations Organopnictogen compounds Pyridinium derivatives Trialkylamines Alkaloid or derivatives Amine Aralkylamine Aromatic heteromonocyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative N-alkylpyrrolidine N-methylpyridinium Organic cation Organic nitrogen compound Organonitrogen compound Organopnictogen compound Pyridinium Pyrrolidine Pyrrolidinylpyridine Tertiary aliphatic amine Tertiary amine Aromatic heteromonocyclic compounds Solid logp -3.01 ALOGPS logs -3.18 ALOGPS logp -2.8 ChemAxon pka_strongest_basic 8.04 ChemAxon iupac 1-methyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium ChemAxon average_mass 177.2661 ChemAxon mono_mass 177.139173554 ChemAxon smiles CN1CCCC1C1=CC=C[N+](C)=C1 ChemAxon formula C11H17N2 ChemAxon inchi InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1 ChemAxon inchikey HIOROZIUERMMRQ-UHFFFAOYSA-N ChemAxon polar_surface_area 7.12 ChemAxon refractivity 55.81 ChemAxon polarizability 21.01 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 2 ChemAxon formal_charge 1 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 22432 Specdb::CMs 150218 Specdb::MsMs 109497 Specdb::MsMs 109498 Specdb::MsMs 109499 Specdb::MsMs 176946 Specdb::MsMs 176947 Specdb::MsMs 176948 Specdb::MsMs 2915840 Specdb::MsMs 2915841 Specdb::MsMs 2915842 Specdb::NmrOneD 146010 Specdb::NmrOneD 146011 Specdb::NmrOneD 146012 Specdb::NmrOneD 146013 Specdb::NmrOneD 146014 Specdb::NmrOneD 146015 Specdb::NmrOneD 146016 Specdb::NmrOneD 146017 Specdb::NmrOneD 146018 Specdb::NmrOneD 146019 Specdb::NmrOneD 146020 Specdb::NmrOneD 146021 Specdb::NmrOneD 146022 Specdb::NmrOneD 146023 Specdb::NmrOneD 146024 Specdb::NmrOneD 146025 Specdb::NmrOneD 146026 Specdb::NmrOneD 146027 Specdb::NmrOneD 146028 Specdb::NmrOneD 146029 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022367 417 430 1533