3,​6-​Diamino-​9-​[2-​carboxy-​4-​[(2-​propyn-​1-​ylamino)​carbonyl]​phenyl]​-​4,​5-​disulfoxanthylium Inner Salt (Mixture of regioisomers)

Analyte Name

3,6-Diamino-9-[2-carboxy-4-[(2-propyn-1-ylamino)carbonyl]phenyl]-4,5-disulfoxanthylium Inner Salt (Mixture of regioisomers)

CAS Number

1006592-47-7

Molecular Formula

C24 H17 N3 O10 S2

Molecular Weight

571.536

Accurate Mass

571.036

SMILES

Nc1ccc2C(=C3C=CC(=N)C(=C3Oc2c1S(=O)(=O)O)S(=O)(=O)O)c4ccc(cc4C(=O)O)C(=O)NCC#C

InChI

InChI=1S/C24H17N3O10S2/c1-2-9-27-23(28)11-3-4-12(15(10-11)24(29)30)18-13-5-7-16(25)21(38(31,32)33)19(13)37-20-14(18)6-8-17(26)22(20)39(34,35)36/h1,3-8,10,25H,9,26H2,(H,27,28)(H,29,30)(H,31,32,33)(H,34,35,36)

IUPAC

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat