2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)

C20H19F6N5O6 — CID 25146632

About 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)

2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate) (PubChem CID 25146632) has the molecular formula C20H19F6N5O6 and a molecular weight of 539.39 g/mol. Its IUPAC name is 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)
• PubChem CID: 25146632
• Molecular Formula: C20H19F6N5O6
• Molecular Weight: 539.39 g/mol
• Exact Mass: 539.12
• IUPAC Name: 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)
• SMILES: C[n+]1ccn(Cc2cccc(C[n+]3ccn(CC(=O)O)c3)n2)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C16H18N5O2.2C2HF3O2/c1-18-5-6-19(12-18)9-14-3-2-4-15(17-14)10-20-7-8-21(13-20)11-16(22)23;2*3-2(4,5)1(6)7/h2-8,12-13H,9-11H2,1H3;2*(H,6,7)/q+1;;/p-1
• InChIKey: IPIWZNLXWIXSLA-UHFFFAOYSA-M
• XLogP: -1.42
• TPSA: 148.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate) (CID 25146632) is 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate) is C[n+]1ccn(Cc2cccc(C[n+]3ccn(CC(=O)O)c3)n2)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)?

The InChIKey is IPIWZNLXWIXSLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N5O2.2C2HF3O2/c1-18-5-6-19(12-18)9-14-3-2-4-15(17-14)10-20-7-8-21(13-20)11-16(22)23;2*3-2(4,5)1(6)7/h2-8,12-13H,9-11H2,1H3;2*(H,6,7)/q+1;;/p-1.

What are the key properties of 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)?

2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate) has a molecular weight of 539.39 g/mol, XLogP of -1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-[(3-methylimidazol-3-ium-1-yl)methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 25146632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).