2-(2-{2-chloro-3-[2-(3,3-dimethyl-1-propyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-3,3-dimethyl-1-propyl-3H-indol-1-ium iodide

• ChemBase ID: 150279
• Molecular Formular: C36H44ClIN2
• Molecular Mass: 667.10543
• Monoisotopic Mass: 666.2237751
• SMILES: CCCN1c2ccccc2C(/C/1=C\C=C\1/CCCC(=C1Cl)/C=C/C1=[N+](c2ccccc2C1(C)C)CCC)(C)C.[I-]
• Canonical SMILES: CCCN1c2ccccc2C(/C/1=C\C=C\1/CCCC(=C1Cl)/C=C/C1=[N+](CCC)c2c(C1(C)C)cccc2)(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
• InChIKey: IRPKBYJYVJOQHQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-chloro-3-[2-(3,3-dimethyl-1-propyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-3,3-dimethyl-1-propyl-3H-indol-1-ium iodide
• IUPAC Traditional name: 2-(2-{2-chloro-3-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-3,3-dimethyl-1-propylindol-1-ium iodide
• Synonyms: 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; IR-780 iodide; 2-[2-[2-氯-3-[(1,3-二氢-3,3-二甲基-1-丙基-2H-吲哚-2-亚基)亚乙基]-1-环己烯-1-基]乙烯基]-3,3-二甲基-1-丙基吲哚鎓碘化物; IR-780 碘化物

Database IDs

• CAS Number: 207399-07-3
• MDL Number: MFCD00191907
• PubChem SID: 24866626; 162244440
• PubChem CID: 43833460

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.546891
• LogD (pH = 7.4): 6.5473595
• Log P: 6.5473657
• Molar Refractivity: 184.4577 cm^3
• Polarizability: 64.991554 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 232-234 °C(lit.)
• Absorption Wavelength: λmax 780 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 98%
• Empirical Formula (Hill Notation): C36H44ClIN2

DETAILS

Sigma Aldrich - 425311

Application
IR laser dye
Packaging
1 g in glass bottle