2-[bis({2-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]-2-oxoethyl})amino]acetic acid

• ChemBase ID: 293097
• Molecular Formular: C18H23N7O10
• Molecular Mass: 497.41612
• Monoisotopic Mass: 497.15063997
• SMILES: O=C(O)CN(CC(=O)OCCn1c([N+](=O)[O-])cnc1C)CC(=O)OCCn1c([N+](=O)[O-])cnc1C
• Canonical SMILES: OC(=O)CN(CC(=O)OCCn1c(C)ncc1[N+](=O)[O-])CC(=O)OCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C18H23N7O10/c1-12-19-7-14(24(30)31)22(12)3-5-34-17(28)10-21(9-16(26)27)11-18(29)35-6-4-23-13(2)20-8-15(23)25(32)33/h7-8H,3-6,9-11H2,1-2H3,(H,26,27)
• InChIKey: AWSWJRUMDBPELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis({2-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]-2-oxoethyl})amino]acetic acid
• IUPAC Traditional name: [bis({2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl})amino]acetic acid
• Synonyms: 2-(Bis(2-(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy)-2-oxoethyl)amino)acetic acid

Database IDs

• CAS Number: 298688-51-4
• MDL Number: MFCD19704849
• PubChem SID: 180678628
• PubChem CID: 9914615

CALCULATED PROPERTIES

• Acid pKa: 3.6305904
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): -3.072968
• LogD (pH = 7.4): -4.3730297
• Log P: -1.5209832
• Molar Refractivity: 111.6901 cm^3
• Polarizability: 43.35825 Å^3
• Polar Surface Area: 215.06 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%