PATENT BLUE V
Relevant Data
Food Additives Approved by European Union:
General Information
| Synonyms: | CI FOOD BLUE 5 |
| Chemical Names: | CALCIUM OR SODIUM SALT OF 2-[(4-DIETHYLAMINOPHENYL)(4-DIETHYLIMINO-2,5- CYCLOHEXADIEN-1-YLIDENE)METHYL]-4-HYDROXY-1,5-BENZENEDISULFONATE AND SUBSIDIARY COLOURING MATTERS TOGETHER WITH WATER, SODIUM CHLORIDE/SULFATE AND/OR CALCIUM CHLORIDE/SULFATE |
| CAS number: | 3536-49-0 |
| INS: | 131 |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1982 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 26 |
| Specs Code: | R (1987) |
| Report: | TRS 683-JECFA 26/23 |
| Tox Monograph: | FAS 6/NMRS 54A-JECFA 18/106 (1974) |
| Specification: | FAO JECFA MONOGRAPH 5-JECFA 69/57 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 77073 |
| IUPAC Name | calcium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonate |
| InChI | InChI=1S/2C27H32N2O7S2.Ca/c2*1-5-28(6-2)21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)29(7-3)8-4)23-17-24(30)26(38(34,35)36)18-25(23)37(31,32)33;/h2*9-18H,5-8H2,1-4H3,(H2-,30,31,32,33,34,35,36);/q;;+2/p-2 |
| InChI Key | RTMBGDBBDQKNNZ-UHFFFAOYSA-L |
| Canonical SMILES | CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC(=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Ca+2] |
| Molecular Formula | Calcium compound: C27H31N2O7S2Ca1/2; Sodium compound: C27H31N2O7S2Na |
| Wikipedia | Patent Blue V |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1159.422 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 14 |
| Complexity | 1070.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B / v A B w A A g A A A A A A A A A A A A A A A A A A A A w Y M G C A A A A A A A B V A A A H g Q A C A A A D A z B 2 A Q y x 4 M A A g K g A y R i R H D C A E A h I g A I i B o e b J g I J i L C k Z O E c A h k w B H I 2 A e Q w P A O G I A B A E A E I A A x A A I A g A h A A A A A A A A A A A = = |
| Topological Polar Surface Area | 315.0 |
| Monoisotopic Mass | 1158.277 |
| Exact Mass | 1158.277 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 77 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylmethanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylmethanes |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Diphenylmethane - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Azomethine - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Tertiary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic calcium salt - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic zwitterion - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Organic salt - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
From ClassyFire