1.0 2010-04-08 22:15:21 UTC 2019-11-26 03:19:39 UTC FDB020935 Nigellidine Alkaloid from seeds of Nigella sativa (black cumin). Nigellidine is found in herbs and spices. 6,7,8,9-Tetrahydro-1-hydroxy-11-(4-hydroxyphenyl)-3-methylpyridazino[1,2-a]indazol-5-ium inner salt, 9CI C18H18N2O2 294.3477 294.13682783 11-(4-hydroxyphenyl)-3-methyl-6H,7H,8H,9H-10λ⁵-pyridazino[1,2-a]indazol-10-ylium-1-olate 11-(4-hydroxyphenyl)-3-methyl-6H,7H,8H,9H-10λ⁵-pyridazino[1,2-a]indazol-10-ylium-1-olate 120993-86-4 CC1=CC2=C(C(C3=CC=C(O)C=C3)=[N+]3CCCCN23)C([O-])=C1 InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22) BYNDPWUDABJNCH-UHFFFAOYSA-N belongs to the class of organic compounds known as pyridazinoindazoles. Pyridazinoindazoles are compounds containing a pyridazinoindazole moiety, which consists of a pyridazine ring fused to an indazole. Pyridazinoindazoles Organic compounds Organoheterocyclic compounds Benzopyrazoles Indazoles Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Phenoxides Phenylpyrazoles Pyridazines and derivatives 1-hydroxy-2-unsubstituted benzenoid Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Heteroaromatic compound Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenoxide Phenylpyrazole Pyrazole Pyridazine Pyridazinoindazole logp 0.48 ALOGPS logs -4.77 ALOGPS solubility 5.84e-03 g/l ALOGPS logp 0.13 ChemAxon pka_strongest_acidic 5.72 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 11-(4-hydroxyphenyl)-3-methyl-6H,7H,8H,9H-10λ⁵-pyridazino[1,2-a]indazol-10-ylium-1-olate ChemAxon average_mass 294.3477 ChemAxon mono_mass 294.13682783 ChemAxon smiles CC1=CC2=C(C(C3=CC=C(O)C=C3)=[N+]3CCCCN23)C([O-])=C1 ChemAxon formula C18H18N2O2 ChemAxon inchi InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22) ChemAxon inchikey BYNDPWUDABJNCH-UHFFFAOYSA-N ChemAxon polar_surface_area 52.1 ChemAxon refractivity 118.94 ChemAxon polarizability 32.95 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23121 Specdb::CMs 47094 Specdb::CMs 171689 Specdb::MsMs 317332 Specdb::MsMs 317333 Specdb::MsMs 317334 Specdb::MsMs 363784 Specdb::MsMs 363785 Specdb::MsMs 363786 Specdb::MsMs 2718576 Specdb::MsMs 2718577 Specdb::MsMs 2718578 Specdb::MsMs 2962923 Specdb::MsMs 2962924 Specdb::MsMs 2962925 HMDB41061 #<Reference:0x000055ce3010adc0> Herbs and Spices Unknown generic