4-(2,4,5-triethoxyphenyl)benzene-1-diazonium hydrogen oxalate

• ChemBase ID: 109143
• Molecular Formular: C20H22N2O7
• Molecular Mass: 402.39788
• Monoisotopic Mass: 402.14270105
• SMILES: OC(=O)C(=O)[O-].CCOc1cc(OCC)c(OCC)cc1c1ccc(cc1)[N+]#N
• Canonical SMILES: OC(=O)C(=O)[O-].CCOc1cc(OCC)c(cc1c1ccc(cc1)[N+]#N)OCC
• InChI: InChI=1S/C18H21N2O3.C2H2O4/c1-4-21-16-12-18(23-6-3)17(22-5-2)11-15(16)13-7-9-14(20-19)10-8-13;3-1(4)2(5)6/h7-12H,4-6H2,1-3H3;(H,3,4)(H,5,6)/q+1;/p-1
• InChIKey: JEYUKMKTQIFKDO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,5-triethoxyphenyl)benzene-1-diazonium hydrogen oxalate
• IUPAC Traditional name: 4-(2,4,5-triethoxyphenyl)benzenediazonium hydrogen oxalate
• Synonyms: DIAZO-2,4,5-TRIETHOXYBIPHENYL OXALATE

Database IDs

• CAS Number: 68399-86-0
• PubChem SID: 162096088
• PubChem CID: 110137

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0543747
• LogD (pH = 7.4): 4.0543747
• Log P: 4.0543747
• Molar Refractivity: 110.4757 cm^3
• Polarizability: 35.684135 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209983

MP Biomedicals Rare Chemical collection