4-{2-[5-(5-{[(Iodoacetyl)Amino]Methyl}-1,3,3-Trimethyl-3H-Indolium-2-Yl)-2,4-Pentadien-1-Ylidene]-1,1-Dimethyl-1,2-Dihydro-3H-Benzo[E]Indol-3-Yl}-1-Butanesulfonate
[CAS# 149021-66-9]

Identification

• Name: 4-{2-[5-(5-{[(Iodoacetyl)Amino]Methyl}-1,3,3-Trimethyl-3H-Indolium-2-Yl)-2,4-Pentadien-1-Ylidene]-1,1-Dimethyl-1,2-Dihydro-3H-Benzo[E]Indol-3-Yl}-1-Butanesulfonate
• Synonyms: 4,5-Benzo-5'-(iodoacetaminomethyl)-1',3,3,3',3'-pentamethyl-1-(4-sulfobutyl)indodicarbocyanine; NIR-664-iodoacetamide
• Molecular Formula: C₃₇H₄₂IN₃O₄S
• Molecular Weight: 751.72
• CAS Registry Number: 149021-66-9
• SMILES: ICC(=O)NCc5cc4c(\[N+](=C(\C=CC=CC=C3N(c2ccc1ccccc1c2C3(C)C)CCCCS([O-])(=O)=O)C4(C)C)C)cc5
• InChI: 1S/C37H42IN3O4S/c1-36(2)29-23-26(25-39-34(42)24-38)17-19-30(29)40(5)32(36)15-7-6-8-16-33-37(3,4)35-28-14-10-9-13-27(28)18-20-31(35)41(33)21-11-12-22-46(43,44)45/h6-10,13-20,23H,11-12,21-22,24-25H2,1-5H3,(H-,39,42,43,44,45)
• InChIKey: DSOHJESYBPIQMM-UHFFFAOYSA-N

Properties

• Refractive index: (Cal.)