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

C27H25F3INS — CID 53232152

IUPAC1-(5-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide
SMILESFC(F)(F)c1ccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)cc1.[I-]
InChIInChI=1S/C27H25F3NS.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;/h1,3-4,6-7,9-10,12-17,19-20H,2,5,8,11,18H2;1H/q+1;/p-1
InChIKeyFSFSSNSMAYBFTM-UHFFFAOYSA-M
MW579.47 g/mol
LogP4.71
Rot. Bonds8

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

1-(5-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide (PubChem CID 53232152) has the molecular formula C27H25F3INS and a molecular weight of 579.47 g/mol. Its IUPAC name is 1-(5-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide.

Molecular Properties

Compound Name1-(5-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide
PubChem CID53232152
Molecular FormulaC27H25F3INS
Molecular Weight579.47 g/mol
Exact Mass579.07
IUPAC Name1-(5-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide
SMILESFC(F)(F)c1ccc(Sc2cc3ccccc3[n+](CCCCCc3ccccc3)c2)cc1.[I-]
InChIInChI=1S/C27H25F3NS.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;/h1,3-4,6-7,9-10,12-17,19-20H,2,5,8,11,18H2;1H/q+1;/p-1
InChIKeyFSFSSNSMAYBFTM-UHFFFAOYSA-M
XLogP4.71
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.47
LogP ≤ 54.71
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-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide?
The IUPAC name of 1-(5-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide (CID 53232152) is 1-(5-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide.
What is the SMILES notation for 1-(5-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide?
The canonical SMILES for 1-(5-phenylpentyl)-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-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide?
The InChIKey is FSFSSNSMAYBFTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25F3NS.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;/h1,3-4,6-7,9-10,12-17,19-20H,2,5,8,11,18H2;1H/q+1;/p-1.
What are the key properties of 1-(5-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide?
1-(5-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide has a molecular weight of 579.47 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide is sourced from PubChem (CID 53232152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).