1-butyl-2-[3-(1-butyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indol-1-ium iodide

• ChemBase ID: 156186
• Molecular Formular: C31H41IN2
• Molecular Mass: 568.57511
• Monoisotopic Mass: 568.23144732
• SMILES: CCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](c2ccccc2C1(C)C)CCCC)(C)C.[I-]
• Canonical SMILES: CCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](CCCC)c2c(C1(C)C)cccc2)(C)C.[I-]
• InChI: InChI=1S/C31H41N2.HI/c1-7-9-22-32-26-18-13-11-16-24(26)30(3,4)28(32)20-15-21-29-31(5,6)25-17-12-14-19-27(25)33(29)23-10-8-2;/h11-21H,7-10,22-23H2,1-6H3;1H/q+1;/p-1
• InChIKey: CVTQMCMIKOZBTI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2-[3-(1-butyl-3,3-dimethyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-3H-indol-1-ium iodide
• IUPAC Traditional name: 1-butyl-2-[3-(1-butyl-3,3-dimethylindol-2-ylidene)prop-1-en-1-yl]-3,3-dimethylindol-1-ium iodide
• Synonyms: DiIC4(3); 1,1′-Dibutyl-3,3,3′,3′-tetramethylindocarbocyanine iodide

Database IDs

• CAS Number: 132752-00-2
• MDL Number: MFCD01073652
• Beilstein Number: 4346262
• PubChem SID: 24861619; 162250324
• PubChem CID: 9808078

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6772475
• LogD (pH = 7.4): 5.6777368
• Log P: 5.677743
• Molar Refractivity: 156.9435 cm^3
• Polarizability: 55.211655 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 506 nm; λem 578 nm in phosphate buffer/SDS pH 7.0

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C31H41IN2