1.0 2010-04-08 22:05:35 UTC 2019-11-26 02:58:10 UTC FDB002933 Neoherculin Constituent of Zanthoxylum subspecies Neoherculin is found in herbs and spices. (E,E,Z,E)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamide a-Sanshool Alpha-sanshool Echinacein N-Isobutyl-2,6,8,10-dodecatetraenamide Neoherculin C16H25NO 247.3758 247.193614427 (Z,2E,6Z,8E,10Z)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid (Z,2E,6Z,8E,10Z)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid 504-97-2 C\C=C/C=C/C=C\CC\C=C\C(\O)=N\CC(C)C InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+ SBXYHCVXUCYYJT-JRNWQWJGSA-N belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Carboximidic acids Organic compounds Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Aliphatic acyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Aliphatic acyclic compound Carboximidic acid Hydrocarbon derivative Organic 1,3-dipolar compound Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound logp 5.52 ALOGPS logs -5.29 ALOGPS solubility 1.28e-03 g/l ALOGPS melting_point Mp 69° (61-63°) logp 4.87 ChemAxon pka_strongest_acidic 8.69 ChemAxon pka_strongest_basic 6.02 ChemAxon iupac (Z,2E,6Z,8E,10Z)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid ChemAxon average_mass 247.3758 ChemAxon mono_mass 247.193614427 ChemAxon smiles C\C=C/C=C/C=C\CC\C=C\C(\O)=N\CC(C)C ChemAxon formula C16H25NO ChemAxon inchi InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+ ChemAxon inchikey SBXYHCVXUCYYJT-JRNWQWJGSA-N ChemAxon polar_surface_area 32.59 ChemAxon refractivity 84.11 ChemAxon polarizability 31.35 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23324 Specdb::CMs 42268 Specdb::CMs 160494 Specdb::MsMs 90966 Specdb::MsMs 90967 Specdb::MsMs 90968 Specdb::MsMs 154248 Specdb::MsMs 154249 Specdb::MsMs 154250 Specdb::MsMs 2473370 Specdb::MsMs 2473371 Specdb::MsMs 2473372 Specdb::MsMs 2489391 Specdb::MsMs 2489392 Specdb::MsMs 2489393 HMDB30955 #<Reference:0x000055ce3262b2f8> Herbs and Spices Unknown generic