Analyte Name

SIDAG Dye

CAS Number

308127-47-1

Molecular Formula

C49 H69 N4 O18 S2 . Na

Molecular Weight

1089.21

Accurate Mass

1088.3946

SMILES

[Na+].CC1(C)\C(=C/C=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccc(cc3C2(C)C)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)\N(CCCCS(=O)(=O)[O-])c4ccc(cc14)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

InChI

InChI=1S/C49H70N4O18S2.Na/c1-48(2)32-24-30(46(64)50-26-36(56)42(60)44(62)38(58)28-54)16-18-34(32)52(20-10-12-22-72(66,67)68)40(48)14-8-6-5-7-9-15-41-49(3,4)33-25-31(17-19-35(33)53(41)21-11-13-23-73(69,70)71)47(65)51-27-37(57)43(61)45(63)39(59)29-55;/h5-9,14-19,24-25,36-39,42-45,54-63H,10-13,20-23,26-29H2,1-4H3,(H3-,50,51,64,65,66,67,68,69,70,71);/q;+1/p-1/t36-,37-,38+,39+,42+,43+,44+,45+;/m0./s1

IUPAC

sodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-yl]butane-1-sulfonate

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat