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

• ChemBase ID: 294727
• Molecular Formular: C18H22N7NaO10
• Molecular Mass: 519.39795
• Monoisotopic Mass: 519.13258422
• SMILES: O=C([O-])CN(CC(=O)OCCn1c([N+](=O)[O-])cnc1C)CC(=O)OCCn1c([N+](=O)[O-])cnc1C.[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC(=O)OCCn1c(C)ncc1[N+](=O)[O-])CC(=O)OCCn1c(C)ncc1[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C18H23N7O10.Na/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);/q;+1/p-1
• InChIKey: FWYUJENICVGSJH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 173357-17-0
• MDL Number: MFCD19704297
• PubChem SID: 180680258
• PubChem CID: 9914614

CALCULATED PROPERTIES

• Acid pKa: 3.6305904
• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): -3.072968
• LogD (pH = 7.4): -4.3730297
• Log P: -1.5209832
• Molar Refractivity: 122.5272 cm^3
• Polarizability: 43.240807 Å^3
• Polar Surface Area: 217.89 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%