4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide

C27H34INOS — CID 72697162

IUPAC4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide
SMILESOc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-]
InChIInChI=1S/C27H33NOS.HI/c29-25-16-14-23(15-17-25)21-30-26-19-24-12-6-7-13-27(24)28(20-26)18-8-2-5-11-22-9-3-1-4-10-22;/h6-7,12-17,19-20,22H,1-5,8-11,18,21H2;1H
InChIKeyJVSUWRNOHXVIBJ-UHFFFAOYSA-N
MW547.55 g/mol
LogP4.27
Rot. Bonds9

About 4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide

4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide (PubChem CID 72697162) has the molecular formula C27H34INOS and a molecular weight of 547.55 g/mol. Its IUPAC name is 4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide.

Molecular Properties

Compound Name4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide
PubChem CID72697162
Molecular FormulaC27H34INOS
Molecular Weight547.55 g/mol
Exact Mass547.14
IUPAC Name4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide
SMILESOc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-]
InChIInChI=1S/C27H33NOS.HI/c29-25-16-14-23(15-17-25)21-30-26-19-24-12-6-7-13-27(24)28(20-26)18-8-2-5-11-22-9-3-1-4-10-22;/h6-7,12-17,19-20,22H,1-5,8-11,18,21H2;1H
InChIKeyJVSUWRNOHXVIBJ-UHFFFAOYSA-N
XLogP4.27
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide?
The IUPAC name of 4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide (CID 72697162) is 4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide.
What is the SMILES notation for 4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide?
The canonical SMILES for 4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide is Oc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-].
What is the InChIKey of 4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide?
The InChIKey is JVSUWRNOHXVIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NOS.HI/c29-25-16-14-23(15-17-25)21-30-26-19-24-12-6-7-13-27(24)28(20-26)18-8-2-5-11-22-9-3-1-4-10-22;/h6-7,12-17,19-20,22H,1-5,8-11,18,21H2;1H.
What are the key properties of 4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide?
4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide has a molecular weight of 547.55 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-cyclohexylpentyl)quinolin-1-ium-3-yl]sulfanylmethyl]phenol iodide is sourced from PubChem (CID 72697162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).