Catalog Number:
AG006UCH
Chemical Name:
NIR-797 isothiocyanate
CAS Number:
152111-91-6
Molecular Formula:
C45H50N3NaO6S4
Molecular Weight:
880.1448
MDL Number:
MFCD01862952
IUPAC Name:
sodium;4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-isothiocyanatophenyl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
InChI:
InChI=1S/C45H51N3O6S4.Na/c1-44(2)37-16-5-7-18-39(37)47(28-9-11-30-57(49,50)51)41(44)26-20-33-14-13-15-34(43(33)56-36-24-22-35(23-25-36)46-32-55)21-27-42-45(3,4)38-17-6-8-19-40(38)48(42)29-10-12-31-58(52,53)54;/h5-8,16-27H,9-15,28-31H2,1-4H3,(H-,49,50,51,52,53,54);/q;+1/p-1
InChI Key:
URQBXUCJHTXMKS-UHFFFAOYSA-M
SMILES:
S=C=Nc1ccc(cc1)SC1=C(CCCC1=CC=C1N(CCCCS(=O)(=O)[O-])c2c(C1(C)C)cccc2)/C=C/C1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)cccc2.[Na+]
