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

• ChemBase ID: 153661
• Molecular Formular: C29H37IN2
• Molecular Mass: 540.52195
• Monoisotopic Mass: 540.20014719
• SMILES: CCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](c2ccccc2C1(C)C)CCC)(C)C.[I-]
• Canonical SMILES: CCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](CCC)c2c(C1(C)C)cccc2)(C)C.[I-]
• InChI: InChI=1S/C29H37N2.HI/c1-7-20-30-24-16-11-9-14-22(24)28(3,4)26(30)18-13-19-27-29(5,6)23-15-10-12-17-25(23)31(27)21-8-2;/h9-19H,7-8,20-21H2,1-6H3;1H/q+1;/p-1
• InChIKey: NHGJYSOYQRLQEA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,3-dimethyl-1-propyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-propyl-3H-indol-1-ium iodide
• IUPAC Traditional name: 2-[3-(3,3-dimethyl-1-propylindol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-propylindol-1-ium iodide
• Synonyms: DiIC3(3); 1,1′-Dipropyl-3,3,3′,3′-tetramethylindocarbocyanine iodide

Database IDs

• CAS Number: 134564-83-3
• MDL Number: MFCD01073651
• Beilstein Number: 9604018
• PubChem SID: 162247800; 24867274
• PubChem CID: 6439379

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7881374
• LogD (pH = 7.4): 4.7886
• Log P: 4.7886057
• Molar Refractivity: 147.7415 cm^3
• Polarizability: 51.517628 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 548 nm; λem 599 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)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C29H37IN2