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

C21H19F6N5O8 — CID 25146630

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

2-[3-[[6-[[3-(carboxymethyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate) (PubChem CID 25146630) has the molecular formula C21H19F6N5O8 and a molecular weight of 583.40 g/mol. Its IUPAC name is 2-[3-[[6-[[3-(carboxymethyl)imidazol-1-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-(carboxymethyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)
• PubChem CID: 25146630
• Molecular Formula: C21H19F6N5O8
• Molecular Weight: 583.40 g/mol
• Exact Mass: 583.11
• IUPAC Name: 2-[3-[[6-[[3-(carboxymethyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)
• SMILES: O=C(O)Cn1cc[n+](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/C17H17N5O4.2C2HF3O2/c23-16(24)10-21-6-4-19(12-21)8-14-2-1-3-15(18-14)9-20-5-7-22(13-20)11-17(25)26;2*3-2(4,5)1(6)7/h1-7,12-13H,8-11H2;2*(H,6,7)
• InChIKey: SMKXNMKOZRGPPF-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 185.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.40
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(carboxymethyl)imidazol-1-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-(carboxymethyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate) (CID 25146630) is 2-[3-[[6-[[3-(carboxymethyl)imidazol-1-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-(carboxymethyl)imidazol-1-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-(carboxymethyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate) is O=C(O)Cn1cc[n+](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-(carboxymethyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate)?

The InChIKey is SMKXNMKOZRGPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4.2C2HF3O2/c23-16(24)10-21-6-4-19(12-21)8-14-2-1-3-15(18-14)9-20-5-7-22(13-20)11-17(25)26;2*3-2(4,5)1(6)7/h1-7,12-13H,8-11H2;2*(H,6,7).

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

2-[3-[[6-[[3-(carboxymethyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate) has a molecular weight of 583.40 g/mol, XLogP of -1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-[[3-(carboxymethyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]acetic acid;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 25146630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).