1.0 2010-04-08 22:12:36 UTC 2015-07-20 23:32:01 UTC FDB016725 C.I. Acid Blue 3 Colourant for beverages Acid Blue 3 Acid Blue 3 calcium salt Acid blue v calcium salt Acidal carmine v Bleu patente v Blue ZN 3 C.I. Acid Blue 3 C.I. Acid Blue 3, calcium salt (2:1) C.I. Acid Blue 3, calcium salt (2:1) (8CI) C.I. Food Blue 3 C.I. Food Blue 5 Carmine blue v CI 42051 Dai-ei acid pure blue VX E131 Food Blue 3 Food Blue 5 L-Blau 3 Merantine blue v Mitsui acid pure blue VX New patent blue a-ce extra New patent blue extra pure a Patent blue Patent blue v Patent blue v and l Patent blue v calcium salt Patent blue v carmine blue v Patent blue v hemicalcium salt Schultz No. 826 Solar pure blue VX Xylene blue v C27H32CaN2O6S2 584.761 584.132769301 calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzene-1-sulfonate calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzenesulfonate 3536-49-0 [Ca++].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C=C1)S(O)(=O)=O)S([O-])(=O)=O InChI=1S/C27H32N2O6S2.Ca/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+2 SJQXVCGIOMJGCS-UHFFFAOYSA-N belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Diphenylmethanes Organic compounds Benzenoids Benzene and substituted derivatives Diphenylmethanes Aromatic homomonocyclic compounds 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Azomethines Benzenesulfonic acids and derivatives Benzenesulfonyl compounds Dialkylarylamines Hydrocarbon derivatives Organic calcium salts Organic cations Organic oxides Organopnictogen compounds Organosulfonic acids Secondary ketimines Sulfonyls 1-sulfo,2-unsubstituted aromatic compound Amine Aniline or substituted anilines Aromatic homomonocyclic compound Arylsulfonic acid or derivatives Azomethine Benzenesulfonate Benzenesulfonyl group Dialkylarylamine Diphenylmethane Hydrocarbon derivative Organic calcium salt Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic sulfonic acid or derivatives Organonitrogen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Secondary ketimine Sulfonyl Tertiary aliphatic/aromatic amine Tertiary amine logp 0.81 ALOGPS logs -6.62 ALOGPS solubility 1.57e-04 g/l ALOGPS logp 2.05 ChemAxon pka_strongest_acidic -2.5 ChemAxon pka_strongest_basic 5.33 ChemAxon iupac calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzene-1-sulfonate ChemAxon average_mass 584.761 ChemAxon mono_mass 584.132769301 ChemAxon smiles [Ca++].CCN(CC)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC)C1=C(C=C(C=C1)S(O)(=O)=O)S([O-])(=O)=O ChemAxon formula C27H32CaN2O6S2 ChemAxon inchi InChI=1S/C27H32N2O6S2.Ca/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+2 ChemAxon inchikey SJQXVCGIOMJGCS-UHFFFAOYSA-N ChemAxon polar_surface_area 117.82 ChemAxon refractivity 170.69 ChemAxon polarizability 58.62 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 2 ChemAxon HMDB37612 #<Reference:0x000055ce32b7a9c0>