1-ethyl-2-[(1E,3E,5E)-7-[(2Z)-1-ethyl-1,2-dihydroquinolin-2-ylidene]hepta-1,3,5-trien-1-yl]quinolin-1-ium iodide

• ChemBase ID: 158548
• Molecular Formular: C29H29IN2
• Molecular Mass: 532.45843
• Monoisotopic Mass: 532.13754694
• SMILES: CC[n+]1c(ccc2c1cccc2)/C=C/C=C/C=C/C=c\1/ccc2ccccc2n1CC.[I-]
• Canonical SMILES: CC[n+]1c(/C=C/C=C/C=C/C=c\2/ccc3c(n2CC)cccc3)ccc2c1cccc2.[I-]
• InChI: InChI=1S/C29H29N2.HI/c1-3-30-26(22-20-24-14-10-12-18-28(24)30)16-8-6-5-7-9-17-27-23-21-25-15-11-13-19-29(25)31(27)4-2;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: QISHCOOKKXNXNW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-[(1E,3E,5E)-7-[(2Z)-1-ethyl-1,2-dihydroquinolin-2-ylidene]hepta-1,3,5-trien-1-yl]quinolin-1-ium iodide
• IUPAC Traditional name: 1-ethyl-2-[(1E,3E,5E)-7-[(2Z)-1-ethylquinolin-2-ylidene]hepta-1,3,5-trien-1-yl]quinolin-1-ium iodide
• Synonyms: 1,1′-Diethyl-2,2′-quinotricarbocyanine iodide; 1,1'-二乙基-2,2'-奎三甲花青苷碘

Database IDs

• CAS Number: 17695-32-8
• EC Number: 241-693-1
• MDL Number: MFCD00050335
• PubChem SID: 24863849; 162252684
• PubChem CID: 9936881

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.186575
• LogD (pH = 7.4): 2.186688
• Log P: 2.1866894
• Molar Refractivity: 140.4726 cm^3
• Polarizability: 52.102753 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 227 °C (dec.)(lit.)
• Absorption Wavelength: λmax 743 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C29H29IN2