1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide

C28H36INOS — CID 72697306

IUPAC1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
SMILESCOc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-]
InChIInChI=1S/C28H36NOS.HI/c1-30-26-17-15-24(16-18-26)22-31-27-20-25-13-7-8-14-28(25)29(21-27)19-9-3-6-12-23-10-4-2-5-11-23;/h7-8,13-18,20-21,23H,2-6,9-12,19,22H2,1H3;1H/q+1;/p-1
InChIKeyKLGPHBDEDRYNLQ-UHFFFAOYSA-M
MW561.57 g/mol
LogP4.57
Rot. Bonds10

About 1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide

1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide (PubChem CID 72697306) has the molecular formula C28H36INOS and a molecular weight of 561.57 g/mol. Its IUPAC name is 1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide.

Molecular Properties

Compound Name1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
PubChem CID72697306
Molecular FormulaC28H36INOS
Molecular Weight561.57 g/mol
Exact Mass561.16
IUPAC Name1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide
SMILESCOc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-]
InChIInChI=1S/C28H36NOS.HI/c1-30-26-17-15-24(16-18-26)22-31-27-20-25-13-7-8-14-28(25)29(21-27)19-9-3-6-12-23-10-4-2-5-11-23;/h7-8,13-18,20-21,23H,2-6,9-12,19,22H2,1H3;1H/q+1;/p-1
InChIKeyKLGPHBDEDRYNLQ-UHFFFAOYSA-M
XLogP4.57
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
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 1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide?
The IUPAC name of 1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide (CID 72697306) is 1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide.
What is the SMILES notation for 1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide?
The canonical SMILES for 1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide is COc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-].
What is the InChIKey of 1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide?
The InChIKey is KLGPHBDEDRYNLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36NOS.HI/c1-30-26-17-15-24(16-18-26)22-31-27-20-25-13-7-8-14-28(25)29(21-27)19-9-3-6-12-23-10-4-2-5-11-23;/h7-8,13-18,20-21,23H,2-6,9-12,19,22H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide?
1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide has a molecular weight of 561.57 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexylpentyl)-3-[(4-methoxyphenyl)methylsulfanyl]quinolin-1-ium iodide is sourced from PubChem (CID 72697306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).