tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate

C25H35N5O4+2 — CID 25146729

About tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate

tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate (PubChem CID 25146729) has the molecular formula C25H35N5O4+2 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate
• PubChem CID: 25146729
• Molecular Formula: C25H35N5O4+2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.27
• IUPAC Name: tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)Cn1cc[n+](Cc2cccc(C[n+]3ccn(CC(=O)OC(C)(C)C)c3)n2)c1
• InChI: InChI=1S/C25H35N5O4/c1-24(2,3)33-22(31)16-29-12-10-27(18-29)14-20-8-7-9-21(26-20)15-28-11-13-30(19-28)17-23(32)34-25(4,5)6/h7-13,18-19H,14-17H2,1-6H3/q+2
• InChIKey: LWUOUADIUYLGQX-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 83.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate?

The IUPAC name of tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate (CID 25146729) is tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate is CC(C)(C)OC(=O)Cn1cc[n+](Cc2cccc(C[n+]3ccn(CC(=O)OC(C)(C)C)c3)n2)c1.

What is the InChIKey of tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate?

The InChIKey is LWUOUADIUYLGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-24(2,3)33-22(31)16-29-12-10-27(18-29)14-20-8-7-9-21(26-20)15-28-11-13-30(19-28)17-23(32)34-25(4,5)6/h7-13,18-19H,14-17H2,1-6H3/q+2.

What are the key properties of tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate?

tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate has a molecular weight of 469.59 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[6-[[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetate is sourced from PubChem (CID 25146729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).