1-ethyl-2-[(1-ethyl-1,2-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium iodide

• ChemBase ID: 108069
• Molecular Formular: C23H23IN2
• Molecular Mass: 454.34659
• Monoisotopic Mass: 454.09059675
• SMILES: [I-].CCn1/c(=C\c2ccc3ccccc3[n+]2CC)/ccc2c1cccc2
• Canonical SMILES: CC[n+]1c(ccc2c1cccc2)/C=c\1/ccc2c(n1CC)cccc2.[I-]
• InChI: InChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: GMYRVMSXMHEDTL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-[(1-ethyl-1,2-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium iodide
• IUPAC Traditional name: pseudoisocyanine iodide
• Synonyms: 1,1'-DIETHYL-2,2'-CYANINE IODIDE

Database IDs

• CAS Number: 977-96-8
• EC Number: 213-556-6
• PubChem SID: 162094125
• PubChem CID: 71299759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6050411
• LogD (pH = 7.4): 0.60504234
• Log P: 0.60504234
• Molar Refractivity: 109.5168 cm^3
• Polarizability: 41.70084 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 05205954

MP Biomedicals Rare Chemical collection