1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide

C27H31F3INS — CID 52953074

IUPAC1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide
SMILESFC(F)(F)c1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-]
InChIInChI=1S/C27H31F3NS.HI/c28-27(29,30)23-14-16-24(17-15-23)32-25-19-22-12-6-7-13-26(22)31(20-25)18-8-2-5-11-21-9-3-1-4-10-21;/h6-7,12-17,19-21H,1-5,8-11,18H2;1H/q+1;/p-1
InChIKeyKJMGKEUMTFXKCR-UHFFFAOYSA-M
MW585.52 g/mol
LogP5.44
Rot. Bonds8

About 1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide

1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide (PubChem CID 52953074) has the molecular formula C27H31F3INS and a molecular weight of 585.52 g/mol. Its IUPAC name is 1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide.

Molecular Properties

Compound Name1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide
PubChem CID52953074
Molecular FormulaC27H31F3INS
Molecular Weight585.52 g/mol
Exact Mass585.12
IUPAC Name1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide
SMILESFC(F)(F)c1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-]
InChIInChI=1S/C27H31F3NS.HI/c28-27(29,30)23-14-16-24(17-15-23)32-25-19-22-12-6-7-13-26(22)31(20-25)18-8-2-5-11-21-9-3-1-4-10-21;/h6-7,12-17,19-21H,1-5,8-11,18H2;1H/q+1;/p-1
InChIKeyKJMGKEUMTFXKCR-UHFFFAOYSA-M
XLogP5.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide?
The IUPAC name of 1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide (CID 52953074) is 1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide.
What is the SMILES notation for 1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide?
The canonical SMILES for 1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide is FC(F)(F)c1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-].
What is the InChIKey of 1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide?
The InChIKey is KJMGKEUMTFXKCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H31F3NS.HI/c28-27(29,30)23-14-16-24(17-15-23)32-25-19-22-12-6-7-13-26(22)31(20-25)18-8-2-5-11-21-9-3-1-4-10-21;/h6-7,12-17,19-21H,1-5,8-11,18H2;1H/q+1;/p-1.
What are the key properties of 1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide?
1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide has a molecular weight of 585.52 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide is sourced from PubChem (CID 52953074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).