1.0 2010-04-08 22:09:36 UTC 2019-11-26 03:04:51 UTC FDB011376 Rutalinium Alkaloid from Ruta graveolens (rue), Ruta graveolens sspecies hortensis. Rutalinium is found in herbs and spices. C16H20NO4 290.3343 290.139233133 3,7-dihydroxy-5-methoxy-2,2,10-trimethyl-2H,3H,4H-pyrano[2,3-b]quinolin-10-ium 3,7-dihydroxy-5-methoxy-2,2,10-trimethyl-3H,4H-pyrano[2,3-b]quinolin-10-ium 27539-40-8 COC1=C2C=C(O)C=CC2=[N+](C)C2=C1CC(O)C(C)(C)O2 InChI=1S/C16H19NO4/c1-16(2)13(19)8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-16/h5-7,13,19H,8H2,1-4H3/p+1 YNZXAOOXQYAYLT-UHFFFAOYSA-O belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. Pyranoquinolines Organic compounds Organoheterocyclic compounds Quinolines and derivatives Quinolones and derivatives Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Hydroxyquinolines Organic cations Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyranopyridines Pyrans Pyridinium derivatives Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Azacycle Benzenoid Ether Heteroaromatic compound Hydrocarbon derivative Hydroxyquinoline Organic cation Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyran Pyranopyridine Pyranoquinoline Pyridine Pyridinium Secondary alcohol logp -1.06 ALOGPS logs -4.12 ALOGPS solubility 2.46e-02 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 4.9 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 3,7-dihydroxy-5-methoxy-2,2,10-trimethyl-2H,3H,4H-pyrano[2,3-b]quinolin-10-ium ChemAxon average_mass 290.3343 ChemAxon mono_mass 290.139233133 ChemAxon smiles COC1=C2C=C(O)C=CC2=[N+](C)C2=C1CC(O)C(C)(C)O2 ChemAxon formula C16H20NO4 ChemAxon inchi InChI=1S/C16H19NO4/c1-16(2)13(19)8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-16/h5-7,13,19H,8H2,1-4H3/p+1 ChemAxon inchikey YNZXAOOXQYAYLT-UHFFFAOYSA-O ChemAxon polar_surface_area 62.8 ChemAxon refractivity 78.87 ChemAxon polarizability 31.33 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 21036 Specdb::CMs 43258 Specdb::CMs 133699 Specdb::CMs 141433 Specdb::MsMs 64311 Specdb::MsMs 64312 Specdb::MsMs 64313 Specdb::MsMs 121434 Specdb::MsMs 121435 Specdb::MsMs 121436 Specdb::MsMs 2745018 Specdb::MsMs 2745019 Specdb::MsMs 2745020 Specdb::NmrOneD 119398 Specdb::NmrOneD 119399 Specdb::NmrOneD 119400 Specdb::NmrOneD 119401 Specdb::NmrOneD 119402 Specdb::NmrOneD 119403 Specdb::NmrOneD 119404 Specdb::NmrOneD 119405 Specdb::NmrOneD 119406 Specdb::NmrOneD 119407 Specdb::NmrOneD 119408 Specdb::NmrOneD 119409 Specdb::NmrOneD 119410 Specdb::NmrOneD 119411 Specdb::NmrOneD 119412 Specdb::NmrOneD 119413 Specdb::NmrOneD 119414 Specdb::NmrOneD 119415 Specdb::NmrOneD 119416 Specdb::NmrOneD 119417 HMDB33348 #<Reference:0x000055ce326f4770> Herbs and Spices Unknown generic