2-(2-{2-chloro-3-[2-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]cyclopent-1-en-1-yl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium chloride

• ChemBase ID: 142220
• Molecular Formular: C31H34Cl2N2
• Molecular Mass: 505.52106
• Monoisotopic Mass: 504.20990446
• SMILES: CC1(c2ccccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3ccccc3N2C)(C)C)/CC1)Cl)C)C.[Cl-]
• Canonical SMILES: ClC1=C(CC/C/1=C/C=C/1\N(C)c2c(C1(C)C)cccc2)/C=C/C1=[N+](C)c2c(C1(C)C)cccc2.[Cl-]
• InChI: InChI=1S/C31H34ClN2.ClH/c1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;/h7-14,17-20H,15-16H2,1-6H3;1H/q+1;/p-1
• InChIKey: OATKVFFCVUJOEX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-chloro-3-[2-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]cyclopent-1-en-1-yl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium chloride
• IUPAC Traditional name: 2-(2-{2-chloro-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopent-1-en-1-yl}ethenyl)-1,3,3-trimethylindol-1-ium chloride
• Synonyms: 2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-ethylidene]-1-cyclopenten-1-yl]-ethenyl]-1,3,3-trimethyl-3H-indolium chloride; IR-797 chloride; 2-[2-[2-氯-3-[2-(1,3-二氢-1,3,3-三甲基-2H-吲哚-2-亚基)-亚乙基]-1-环戊烯-1-基-乙烯基]-1,3,3-三甲基-3H-吲哚鎓氯化物; IR-797 氯化物

Database IDs

• CAS Number: 110992-55-7
• MDL Number: MFCD03427060
• PubChem SID: 162236450; 24883185
• PubChem CID: 71310718

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3440223
• LogD (pH = 7.4): 4.344135
• Log P: 4.344136
• Molar Refractivity: 161.3115 cm^3
• Polarizability: 55.759605 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 116.7-128.0 °C(lit.)
• Absorption Wavelength: λmax 797 nm in methanol

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, 70%
• Empirical Formula (Hill Notation): C31H34Cl2N2

DETAILS

Sigma Aldrich - 642339

Features and Benefits
Solvent soluble, laser and near-IR dye
Packaging
250 mg in glass bottle