Catalog Number:
AG007VPT
Chemical Name:
1H-Benz[e]indolium,2-[2-[2-chloro-3-[2-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e]indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(4-sulfobutyl)-,inner salt, sodium salt (1:1)
CAS Number:
172616-80-7
Molecular Formula:
C46H50ClN2NaO6S2
Molecular Weight:
849.4718
MDL Number:
MFCD04038859
IUPAC Name:
sodium;4-[2-[2-[2-chloro-3-[2-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
InChI:
InChI=1S/C46H51ClN2O6S2.Na/c1-45(2)40(48(28-9-11-30-56(50,51)52)38-24-20-32-14-5-7-18-36(32)42(38)45)26-22-34-16-13-17-35(44(34)47)23-27-41-46(3,4)43-37-19-8-6-15-33(37)21-25-39(43)49(41)29-10-12-31-57(53,54)55;/h5-8,14-15,18-27H,9-13,16-17,28-31H2,1-4H3,(H-,50,51,52,53,54,55);/q;+1/p-1
InChI Key:
RANIQVAJHXBIAY-UHFFFAOYSA-M
SMILES:
ClC1=C(CCCC1=CC=C1N(CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2)C=CC1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2.[Na+]
