1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide

C26H32INS — CID 53232160

IUPAC1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide
SMILES[I-].c1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1
InChIInChI=1S/C26H32NS.HI/c1-4-12-22(13-5-1)14-6-3-11-19-27-21-25(28-24-16-7-2-8-17-24)20-23-15-9-10-18-26(23)27;/h2,7-10,15-18,20-22H,1,3-6,11-14,19H2;1H/q+1;/p-1
InChIKeyVKHQXINRQYJHAG-UHFFFAOYSA-M
MW517.52 g/mol
LogP4.42
Rot. Bonds8

About 1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide

1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide (PubChem CID 53232160) has the molecular formula C26H32INS and a molecular weight of 517.52 g/mol. Its IUPAC name is 1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide.

Molecular Properties

Compound Name1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide
PubChem CID53232160
Molecular FormulaC26H32INS
Molecular Weight517.52 g/mol
Exact Mass517.13
IUPAC Name1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide
SMILES[I-].c1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1
InChIInChI=1S/C26H32NS.HI/c1-4-12-22(13-5-1)14-6-3-11-19-27-21-25(28-24-16-7-2-8-17-24)20-23-15-9-10-18-26(23)27;/h2,7-10,15-18,20-22H,1,3-6,11-14,19H2;1H/q+1;/p-1
InChIKeyVKHQXINRQYJHAG-UHFFFAOYSA-M
XLogP4.42
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 54.42
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-phenylsulfanylquinolin-1-ium iodide?
The IUPAC name of 1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide (CID 53232160) is 1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide.
What is the SMILES notation for 1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide?
The canonical SMILES for 1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide is [I-].c1ccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.
What is the InChIKey of 1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide?
The InChIKey is VKHQXINRQYJHAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32NS.HI/c1-4-12-22(13-5-1)14-6-3-11-19-27-21-25(28-24-16-7-2-8-17-24)20-23-15-9-10-18-26(23)27;/h2,7-10,15-18,20-22H,1,3-6,11-14,19H2;1H/q+1;/p-1.
What are the key properties of 1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide?
1-(5-cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide has a molecular weight of 517.52 g/mol, XLogP of 4.42, 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-phenylsulfanylquinolin-1-ium iodide is sourced from PubChem (CID 53232160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).