1.0 2010-04-08 22:13:55 UTC 2017-04-03 05:02:09 UTC FDB018756 Fast green FCF calcium salt FDA permitted colourant for food and food contact paper or board [DFC] Fast green FCF calcium salt C37H37CaN2O10S3 805.97 805.123623639 calcium N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium calcium N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium 134523-03-8 [Ca++].CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O InChI=1S/C37H36N2O10S3.Ca/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);/q;+2/p+1 GBDDRWBKNXBKJE-UHFFFAOYSA-O belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Phenylbenzamines Organic compounds Benzenoids Benzene and substituted derivatives Phenylmethylamines Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Aralkylamines Azomethines Benzenesulfonic acids and derivatives Benzenesulfonyl compounds Benzylamines Dialkylarylamines Diphenylmethanes Hydrocarbon derivatives Organic cations Organic oxides Organooxygen compounds Organopnictogen compounds Organosulfonic acids Secondary ketimines Sulfonyls 1-hydroxy-2-unsubstituted benzenoid 1-sulfo,2-unsubstituted aromatic compound Amine Aniline or substituted anilines Aralkylamine Aromatic homomonocyclic compound Arylsulfonic acid or derivatives Azomethine Benzenesulfonate Benzenesulfonyl group Benzylamine Dialkylarylamine Diphenylmethane Hydrocarbon derivative Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Phenol Phenylbenzamine Secondary ketimine Sulfonyl Tertiary aliphatic/aromatic amine Tertiary amine logp 2.97 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic 3.53 ChemAxon iupac calcium N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-hydroxy-3-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium ChemAxon average_mass 805.97 ChemAxon mono_mass 805.123623639 ChemAxon smiles [Ca++].CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S(O)(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O ChemAxon formula C37H37CaN2O10S3 ChemAxon inchi InChI=1S/C37H36N2O10S3.Ca/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);/q;+2/p+1 ChemAxon inchikey GBDDRWBKNXBKJE-UHFFFAOYSA-O ChemAxon polar_surface_area 189.59 ChemAxon refractivity 224.15 ChemAxon polarizability 79.23 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 11 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 3 ChemAxon HMDB39224