1.02010-04-08 22:12:36 UTC2015-07-20 23:32:01 UTCFDB016725C.I. Acid Blue 3Colourant for beveragesAcid Blue 3Acid Blue 3 calcium saltAcid blue v calcium saltAcidal carmine vBleu patente vBlue ZN 3C.I. Acid Blue 3C.I. Acid Blue 3, calcium salt (2:1)C.I. Acid Blue 3, calcium salt (2:1) (8CI)C.I. Food Blue 3C.I. Food Blue 5Carmine blue vCI 42051Dai-ei acid pure blue VXE131Food Blue 3Food Blue 5L-Blau 3Merantine blue vMitsui acid pure blue VXNew patent blue a-ce extraNew patent blue extra pure aPatent bluePatent blue vPatent blue v and lPatent blue v calcium saltPatent blue v carmine blue vPatent blue v hemicalcium saltSchultz No. 826Solar pure blue VXXylene blue vC27H32CaN2O6S2584.761584.132769301calcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzene-1-sulfonatecalcium 2-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzenesulfonate3536-49-0[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)=OInChI=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;+2SJQXVCGIOMJGCS-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.DiphenylmethanesOrganic compoundsBenzenoidsBenzene and substituted derivativesDiphenylmethanesAromatic homomonocyclic compounds1-sulfo,2-unsubstituted aromatic compoundsAniline and substituted anilinesAzomethinesBenzenesulfonic acids and derivativesBenzenesulfonyl compoundsDialkylarylaminesHydrocarbon derivativesOrganic calcium saltsOrganic cationsOrganic oxidesOrganopnictogen compoundsOrganosulfonic acidsSecondary ketiminesSulfonyls1-sulfo,2-unsubstituted aromatic compoundAmineAniline or substituted anilinesAromatic homomonocyclic compoundArylsulfonic acid or derivativesAzomethineBenzenesulfonateBenzenesulfonyl groupDialkylarylamineDiphenylmethaneHydrocarbon derivativeOrganic calcium saltOrganic cationOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganic saltOrganic sulfonic acid or derivativesOrganonitrogen compoundOrganopnictogen compoundOrganosulfonic acidOrganosulfonic acid or derivativesOrganosulfur compoundSecondary ketimineSulfonylTertiary aliphatic/aromatic amineTertiary aminelogp0.81logs-6.62solubility1.57e-04 g/llogp2.05pka_strongest_acidic-2.5pka_strongest_basic5.33iupaccalcium 2-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-5-sulfobenzene-1-sulfonateaverage_mass584.761mono_mass584.132769301smiles[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)=OformulaC27H32CaN2O6S2inchiInChI=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;+2inchikeySJQXVCGIOMJGCS-UHFFFAOYSA-Npolar_surface_area117.82refractivity170.69polarizability58.62rotatable_bond_count9acceptor_count7donor_count1physiological_charge-1formal_charge2HMDB37612#<Reference:0x00005556755c8ac0>