1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium

C17H18F3N2OS+ — CID 90391149

IUPAC1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium
SMILESCCCCC[N+]1(c2cc3cccc(OC(F)(F)F)c3s2)C=CN=C1
InChIInChI=1S/C17H18F3N2OS/c1-2-3-4-9-22(10-8-21-12-22)15-11-13-6-5-7-14(16(13)24-15)23-17(18,19)20/h5-8,10-12H,2-4,9H2,1H3/q+1
InChIKeyMXDIJOGPPVEMLK-UHFFFAOYSA-N
MW355.41 g/mol
LogP5.81
Rot. Bonds6

About 1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium

1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium (PubChem CID 90391149) has the molecular formula C17H18F3N2OS+ and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium.

Molecular Properties

Compound Name1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium
PubChem CID90391149
Molecular FormulaC17H18F3N2OS+
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium
SMILESCCCCC[N+]1(c2cc3cccc(OC(F)(F)F)c3s2)C=CN=C1
InChIInChI=1S/C17H18F3N2OS/c1-2-3-4-9-22(10-8-21-12-22)15-11-13-6-5-7-14(16(13)24-15)23-17(18,19)20/h5-8,10-12H,2-4,9H2,1H3/q+1
InChIKeyMXDIJOGPPVEMLK-UHFFFAOYSA-N
XLogP5.81
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.41
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium?
The IUPAC name of 1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium (CID 90391149) is 1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium.
What is the SMILES notation for 1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium?
The canonical SMILES for 1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium is CCCCC[N+]1(c2cc3cccc(OC(F)(F)F)c3s2)C=CN=C1.
What is the InChIKey of 1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium?
The InChIKey is MXDIJOGPPVEMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N2OS/c1-2-3-4-9-22(10-8-21-12-22)15-11-13-6-5-7-14(16(13)24-15)23-17(18,19)20/h5-8,10-12H,2-4,9H2,1H3/q+1.
What are the key properties of 1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium?
1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium has a molecular weight of 355.41 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-1-[7-(trifluoromethoxy)-1-benzothiophen-2-yl]imidazol-1-ium is sourced from PubChem (CID 90391149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).