1.0 2010-04-08 22:09:38 UTC 2015-07-20 22:40:22 UTC FDB011423 C.I. Acid Green 50 Food colourant . Prohibited in Japan, Canada, USA, Norway, Sweden and Finland Acid brilliant green C.I. 44090 C.I. Food green 4 E142 Food green S Green S Lissamine Green B N-[4-[[4-(Dimethylamino)phenyl](2-hydroxy-3,6-disulfo-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-1-methylmethanaminium hydroxide inner salt C27H26N2O7S2 554.635 554.118142576 4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate 4-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate 25317-10-6 CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C(O)C(=CC2=C1C=CC(=C2)S(O)(=O)=O)S([O-])(=O)=O InChI=1S/C27H26N2O7S2/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36/h5-16H,1-4H3,(H2,31,32,33,34,35,36) QEFJYMFUMVHTBR-UHFFFAOYSA-N belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. Sulfonated stilbenes Organic compounds Phenylpropanoids and polyketides Stilbenes Sulfonated stilbenes Aromatic homopolycyclic compounds 1-sulfo,2-unsubstituted aromatic compounds 2-naphthalene sulfonates 2-naphthalene sulfonic acids and derivatives Aniline and substituted anilines Azomethines Dialkylarylamines Hydrocarbon derivatives Naphthols and derivatives Organic oxides Organic zwitterions Organooxygen compounds Organopnictogen compounds Organosulfonic acids Propargyl-type 1,3-dipolar organic compounds Secondary ketimines Sulfonyls 1-sulfo,2-unsubstituted aromatic compound 2-naphthalene sulfonate 2-naphthalene sulfonic acid or derivatives 2-naphthol Amine Aniline or substituted anilines Aromatic homopolycyclic compound Arylsulfonic acid or derivatives Azomethine Benzenoid Dialkylarylamine Hydrocarbon derivative Monocyclic benzene moiety Naphthalene Naphthalene sulfonate Naphthalene sulfonic acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Propargyl-type 1,3-dipolar organic compound Secondary ketimine Sulfonated stilbene Sulfonyl Tertiary aliphatic/aromatic amine Tertiary amine logp -0.94 ALOGPS logs -5.59 ALOGPS solubility 1.56e-03 g/l ALOGPS logp 1.96 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic 4.46 ChemAxon iupac 4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate ChemAxon average_mass 554.635 ChemAxon mono_mass 554.118142576 ChemAxon smiles CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C(O)C(=CC2=C1C=CC(=C2)S(O)(=O)=O)S([O-])(=O)=O ChemAxon formula C27H26N2O7S2 ChemAxon inchi InChI=1S/C27H26N2O7S2/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36/h5-16H,1-4H3,(H2,31,32,33,34,35,36) ChemAxon inchikey QEFJYMFUMVHTBR-UHFFFAOYSA-N ChemAxon polar_surface_area 138.05 ChemAxon refractivity 170.13 ChemAxon polarizability 57.1 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22160 Specdb::CMs 43274 Specdb::CMs 281822 Specdb::CMs 339377 Specdb::CMs 339378 Specdb::CMs 339379 Specdb::MsMs 60642 Specdb::MsMs 60643 Specdb::MsMs 60644 Specdb::MsMs 117000 Specdb::MsMs 117001 Specdb::MsMs 117002 Specdb::MsMs 2357622 Specdb::MsMs 2357623 Specdb::MsMs 2357624 Specdb::MsMs 2604128 Specdb::MsMs 2604129 Specdb::MsMs 2604130 Specdb::NmrOneD 119618 Specdb::NmrOneD 119619 Specdb::NmrOneD 119620 Specdb::NmrOneD 119621 Specdb::NmrOneD 119622 Specdb::NmrOneD 119623 Specdb::NmrOneD 119624 Specdb::NmrOneD 119625 Specdb::NmrOneD 119626 Specdb::NmrOneD 119627 Specdb::NmrOneD 119628 Specdb::NmrOneD 119629 Specdb::NmrOneD 119630 Specdb::NmrOneD 119631 Specdb::NmrOneD 119632 Specdb::NmrOneD 119633 Specdb::NmrOneD 119634 Specdb::NmrOneD 119635 Specdb::NmrOneD 119636 Specdb::NmrOneD 119637 HMDB33390 #<Reference:0x000055ce32d40fc0>