IR-780iodide

• Catalog Number: ACM207399073
• Product Name: IR-780iodide
• CAS: 207399-07-3
• Category: Photonic and Optical Device
• Synonyms: IR-780 IODIDE;2-[2-[2-CHLORO-3-[(1,3-DIHYDRO-3,3-DIMETHYL-1-PROPYL-2H-INDOL-2-YLIDENE)ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-3,3-DIMETHYL-1-PROPYLINDOLIUM IODIDE;2-[2-[2-CHLORO-3-[2-(1,3-DIHYDRO-1-(PROP-1-YL)-3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)-ETHYLIDENE]-
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole;iodide
• Molecular Weight: 667.1g/mol
• Molecular Formula: C36H44ClIN2
• Canonical SMILES: CCCN1C2=CC=CC=C2C(C1=CC=C3CCCC(=C3Cl)C=CC4=[N+](C5=CC=CC=C5C4(C)C)CCC)(C)C.[I-]
• InChI: InChI=1S/C36H44ClN2.HI/c1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2;/h9-12,16-23H,7-8,13-15,24-25H2,1-6H3;1H/q+1;/p-1
• InChI Key: IRPKBYJYVJOQHQ-UHFFFAOYSA-M
• Complexity: 990
• Covalently-Bonded Unit Count: 2
• Exact Mass: 666.22377g/mol
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Heavy Atom Count: 40
• Monoisotopic Mass: 666.22377g/mol
• Rotatable Bond Count: 7