Search Result : Detailed Informations
| Low Mol Weight Allergen Name |
CAS# |
CID |
| Patent blue V / Acid blue 3 / C.I. 42051 / CI food blue 5 |
3536-49-0
|
77073
|
| Structure |
Other Information |
|
| 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]
|
| Iso 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]
|
| 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
|
| Formula |
C54H62CaN4O14S4
|
| Mol Weight |
1159.43 |
| XlogP3 |
0 |
| Charge |
0 |
|
Click structure image, you can go to pubchem link...
| Synonyms Information |
| CAS Name |
calcium 4-[[4-(diethylamino)phenyl]-(4-diethyliminio-1-cyclohexa-2,5-dienylidene)methyl]-6-hydroxybenzene-1,3-disulfonate |
| IUPAC Name |
calcium 4-[[4-(diethylamino)phenyl]-(4-diethyliminiocyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxy-benzene-1,3-disulfonate |
| Openeye Name |
calcium 4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonate |
| Systematic Name |
calcium 4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-oxidanyl-benzene-1,3-disulfonate |
| Tratitional Name |
calcium 4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-oxidanyl-benzene-1,3-disulfonate |
|
