2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate

C18H22N7O10- — CID 86306571

About 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate

2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate (PubChem CID 86306571) has the molecular formula C18H22N7O10- and a molecular weight of 496.41 g/mol. Its IUPAC name is 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
• PubChem CID: 86306571
• Molecular Formula: C18H22N7O10-
• Molecular Weight: 496.41 g/mol
• Exact Mass: 496.14
• IUPAC Name: 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN(CC(=O)[O-])CC(=O)OCCn1c([N+](=O)[O-])cnc1C
• 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)/p-1
• InChIKey: AWSWJRUMDBPELJ-UHFFFAOYSA-M
• XLogP: -1.65
• TPSA: 217.89 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.41
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate?

The IUPAC name of 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate (CID 86306571) is 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate.

What is the SMILES notation for 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate?

The canonical SMILES for 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN(CC(=O)[O-])CC(=O)OCCn1c([N+](=O)[O-])cnc1C.

What is the InChIKey of 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate?

The InChIKey is AWSWJRUMDBPELJ-UHFFFAOYSA-M. The full InChI is 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)/p-1.

What are the key properties of 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate?

2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate has a molecular weight of 496.41 g/mol, XLogP of -1.65, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 86306571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).