bis(methyl[1-(pyridin-4-yl)ethyl]amine); tris(oxalic acid)

• ChemBase ID: 144363
• Molecular Formular: C22H30N4O12
• Molecular Mass: 542.4932
• Monoisotopic Mass: 542.18602242
• SMILES: CC(c1ccncc1)NC.CC(c1ccncc1)NC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.OC(=O)C(=O)O.CNC(c1ccncc1)C.CNC(c1ccncc1)C
• InChI: InChI=1S/2C8H12N2.3C2H2O4/c2*1-7(9-2)8-3-5-10-6-4-8;3*3-1(4)2(5)6/h2*3-7,9H,1-2H3;3*(H,3,4)(H,5,6)
• InChIKey: GAUJTSVRWFGRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methyl[1-(pyridin-4-yl)ethyl]amine); tris(oxalic acid)
• IUPAC Traditional name: bis(methyl[1-(pyridin-4-yl)ethyl]amine); tris(oxalic acid)
• Synonyms: N-Methyl-1-pyridin-4-ylethanamine sesquioxalate salt

Database IDs

• MDL Number: MFCD18428115
• PubChem SID: 162238578
• PubChem CID: 53398978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4288614
• LogD (pH = 7.4): -1.2644875
• Log P: 0.73049724
• Molar Refractivity: 41.5679 cm^3
• Polarizability: 16.495989 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C22H30N4O12

DETAILS

Sigma Aldrich - CBR01065

Other Notes
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