3-[iminiumyl(methoxy)methyl]anilinium dichloride

• ChemBase ID: 802435
• Molecular Formular: C8H11Cl2N2O
• Molecular Mass: 222.09174
• Monoisotopic Mass: 221.02484334
• SMILES: [NH2+]=C(OC)c1cc(ccc1)[NH2+].[Cl-].[Cl-]
• Canonical SMILES: COC(=[NH2+])c1cccc(c1)[NH2+].[Cl-].[Cl-]
• InChI: InChI=1S/C8H10N2O.2ClH/c1-11-8(10)6-3-2-4-7(9)5-6;;/h2-5,10H,9H2,1H3;2*1H
• InChIKey: JGTYKHGHYAMIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[iminiumyl(methoxy)methyl]anilinium dichloride
• IUPAC Traditional name: 3-[iminio(methoxy)methyl]anilinium dichloride
• Synonyms: [(3-AMMONIOPHENYL)(METHOXY)METHYLENE]AMMONIUM DICHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.40495363
• LogD (pH = 7.4): 0.9746728
• Log P: 1.1273917
• Molar Refractivity: 66.5554 cm^3
• Polarizability: 17.123426 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%