5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C22H33F6N3O7 — CID 118746703

About 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)

5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746703) has the molecular formula C22H33F6N3O7 and a molecular weight of 565.51 g/mol. Its IUPAC name is 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746703
• Molecular Formula: C22H33F6N3O7
• Molecular Weight: 565.51 g/mol
• Exact Mass: 565.22
• IUPAC Name: 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOCCN1Cc2ncn(C)c2C(COCC2CCOCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H31N3O3.2C2HF3O2/c1-3-22-9-6-21-10-16(18-17(11-21)19-14-20(18)2)13-24-12-15-4-7-23-8-5-15;2*3-2(4,5)1(6)7/h14-16H,3-13H2,1-2H3;2*(H,6,7)
• InChIKey: JVGCRVNXXBBVOZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 123.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746703) is 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CCOCCN1Cc2ncn(C)c2C(COCC2CCOCC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JVGCRVNXXBBVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3.2C2HF3O2/c1-3-22-9-6-21-10-16(18-17(11-21)19-14-20(18)2)13-24-12-15-4-7-23-8-5-15;2*3-2(4,5)1(6)7/h14-16H,3-13H2,1-2H3;2*(H,6,7).

What are the key properties of 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.51 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-ethoxyethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).