butanedioic acid bis(2-ethyl-6-methylpyridin-3-yl N,N-dimethylcarbamate)

• ChemBase ID: 54810
• Molecular Formular: C26H38N4O8
• Molecular Mass: 534.60192
• Monoisotopic Mass: 534.2689642
• SMILES: C(=O)(Oc1c(nc(cc1)C)CC)N(C)C.C(=O)(Oc1c(nc(cc1)C)CC)N(C)C.C(=O)(CCC(=O)O)O
• Canonical SMILES: OC(=O)CCC(=O)O.CCc1nc(C)ccc1OC(=O)N(C)C.CCc1nc(C)ccc1OC(=O)N(C)C
• InChI: InChI=1S/2C11H16N2O2.C4H6O4/c2*1-5-9-10(7-6-8(2)12-9)15-11(14)13(3)4;5-3(6)1-2-4(7)8/h2*6-7H,5H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: VBKNNQRCURJZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanedioic acid bis(2-ethyl-6-methylpyridin-3-yl N,N-dimethylcarbamate)
• IUPAC Traditional name: succinic acid bis(2-ethyl-6-methylpyridin-3-yl N,N-dimethylcarbamate)
• Synonyms: 2-Ethyl-6-methyl-3-pyridinyl dimethylcarbamate succinate (2:1)

Database IDs

• MDL Number: MFCD18800410
• PubChem SID: 162059573
• PubChem CID: 50938278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2862575
• LogD (pH = 7.4): 1.4375905
• Log P: 1.4399171
• Molar Refractivity: 57.3135 cm^3
• Polarizability: 22.212788 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false