Analyte Name

NIR 5e

CAS Number

162411-31-6

Molecular Formula

C46H46ClN4S2 • Br

Molecular Weight

834.37

Accurate Mass

832.2

SMILES

ClC1=C(/C=C/C2=[N+](CCCN=C=S)C3=C(C(C=CC=C4)=C4C=C3)C2(C)C)CCC/C1=C\C=C5N(CCCN=C=S)C(C=CC6=C7C=CC=C6)=C7C/5(C)C.[Br-]

InChI

InChI=1S/C46H46ClN4S2.BrH/c1-45(2)40(50(28-10-26-48-30-52)38-22-18-32-12-5-7-16-36(32)42(38)45)24-20-34-14-9-15-35(44(34)47)21-25-41-46(3,4)43-37-17-8-6-13-33(37)19-23-39(43)51(41)29-11-27-49-31-53;/h5-8,12-13,16-25H,9-11,14-15,26-29H2,1-4H3;1H/q+1;/p-1

IUPAC

2-((E)-2-((E)-2-chloro-3-((Z)-2-(3-(3-isothiocyanatopropyl)-1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)ethylidene)cyclohex-1-en-1-yl)vinyl)-3-(3-isothiocyanatopropyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide

Alternate CAS Number

Free Base: 757162-92-8

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat