1.0 2016-09-30 22:39:51 UTC 2020-05-11 20:21:58 UTC BMDB0001010 BMDB01010 Nicotine imine (S)-1-(Methylene-11C)-2-(3-pyridinyl)-pyrrolidium (S)-1-(Methylene-11C)-2-(3-pyridinyl)pyrrolidinium 11C-Nicotine imine Nicotine iminium Nicotine-delta 1'-(5')-iminium Nicotine delta 1'(5)' iminium ion C10H13N2 161.2236 161.107873426 1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium 1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium 74710-78-4 C[N+]1=CCCC1C1=CC=CN=C1 InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1 GTQXYYYOJZZJHL-UHFFFAOYSA-N belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Organic compounds Alkaloids and derivatives Alkaloids and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic cations Organonitrogen compounds Organopnictogen compounds Pyridines and derivatives Pyrrolines Alkaloid or derivatives Aromatic heteromonocyclic compound Azacycle Heteroaromatic compound Hydrocarbon derivative Organic cation Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pyridine Pyrroline Aromatic heteromonocyclic compounds a small molecule Solid logp -1.95 ALOGPS logs -2.96 ALOGPS logp -2.9 ChemAxon pka_strongest_basic 4.46 ChemAxon iupac 1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium ChemAxon average_mass 161.2236 ChemAxon mono_mass 161.107873426 ChemAxon smiles C[N+]1=CCCC1C1=CC=CN=C1 ChemAxon formula C10H13N2 ChemAxon inchi InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1 ChemAxon inchikey GTQXYYYOJZZJHL-UHFFFAOYSA-N ChemAxon polar_surface_area 15.9 ChemAxon refractivity 59.8 ChemAxon polarizability 18.14 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 1 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 11421 Specdb::CMs 133647 Specdb::CMs 141381 Specdb::MsMs 108342 Specdb::MsMs 108343 Specdb::MsMs 108344 Specdb::MsMs 175539 Specdb::MsMs 175540 Specdb::MsMs 175541 Specdb::MsMs 2983040 Specdb::MsMs 2983041 Specdb::MsMs 2983042 Specdb::NmrOneD 146030 Specdb::NmrOneD 146031 Specdb::NmrOneD 146032 Specdb::NmrOneD 146033 Specdb::NmrOneD 146034 Specdb::NmrOneD 146035 Specdb::NmrOneD 146036 Specdb::NmrOneD 146037 Specdb::NmrOneD 146038 Specdb::NmrOneD 146039 Specdb::NmrOneD 146040 Specdb::NmrOneD 146041 Specdb::NmrOneD 146042 Specdb::NmrOneD 146043 Specdb::NmrOneD 146044 Specdb::NmrOneD 146045 Specdb::NmrOneD 146046 Specdb::NmrOneD 146047 Specdb::NmrOneD 146048 Specdb::NmrOneD 146049 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 FDB022368 418 431 173425 5940