N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide

C20H14F10N3O3+ — CID 166006192

About N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide

N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide (PubChem CID 166006192) has the molecular formula C20H14F10N3O3+ and a molecular weight of 534.33 g/mol. Its IUPAC name is N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide
• PubChem CID: 166006192
• Molecular Formula: C20H14F10N3O3+
• Molecular Weight: 534.33 g/mol
• Exact Mass: 534.09
• IUPAC Name: N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide
• SMILES: C[n+]1ccn(NC(=O)c2ccc3cc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)ccc3c2)c1
• InChI: InChI=1S/C20H13F10N3O3/c1-32-6-7-33(10-32)31-15(34)13-3-2-12-9-14(5-4-11(12)8-13)35-17(22,23)16(21)36-20(29,30)18(24,25)19(26,27)28/h2-10,16H,1H3/p+1
• InChIKey: SJUSGFAFOKAOHI-UHFFFAOYSA-O
• XLogP: 4.92
• TPSA: 56.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.33
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide?

The IUPAC name of N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide (CID 166006192) is N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide.

What is the SMILES notation for N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide?

The canonical SMILES for N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide is C[n+]1ccn(NC(=O)c2ccc3cc(OC(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F)ccc3c2)c1.

What is the InChIKey of N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide?

The InChIKey is SJUSGFAFOKAOHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13F10N3O3/c1-32-6-7-33(10-32)31-15(34)13-3-2-12-9-14(5-4-11(12)8-13)35-17(22,23)16(21)36-20(29,30)18(24,25)19(26,27)28/h2-10,16H,1H3/p+1.

What are the key properties of N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide?

N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide has a molecular weight of 534.33 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylimidazol-3-ium-1-yl)-6-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 166006192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).