Bleu patente V

Analyte Name

Acid Blue 3 calcium salt

CAS Number

3536-49-0

Molecular Formula

2 C27 H31 N2 O7 S2 . Ca

Molecular Weight

1159.43

Accurate Mass

1158.2771

SMILES

[Ca+2].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3cc(O)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c4ccc(cc4)C(=C5C=CC(=[N+](CC)CC)C=C5)c6cc(O)c(cc6S(=O)(=O)[O-])S(=O)(=O)[O-]

InChI

/q, 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), , +2/p-2

IUPAC

calcium;4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonate

Storage Temperature

2-8C Fridge/Coldroom

Shipping Temperature

Room Temperature

Country of Origin

FRANCE

Product Type

API

Product Format

Neat

API Family

See respective official monograph(s)