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

C28H36INS — CID 72697020

IUPAC1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide
SMILESCc1cccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-]
InChIInChI=1S/C28H36NS.HI/c1-23-11-10-15-25(19-23)22-30-27-20-26-16-7-8-17-28(26)29(21-27)18-9-3-6-14-24-12-4-2-5-13-24;/h7-8,10-11,15-17,19-21,24H,2-6,9,12-14,18,22H2,1H3;1H/q+1;/p-1
InChIKeyIJGBDDSQMKCATP-UHFFFAOYSA-M
MW545.57 g/mol
LogP4.87
Rot. Bonds9

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

1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide (PubChem CID 72697020) has the molecular formula C28H36INS and a molecular weight of 545.57 g/mol. Its IUPAC name is 1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide.

Molecular Properties

Compound Name1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide
PubChem CID72697020
Molecular FormulaC28H36INS
Molecular Weight545.57 g/mol
Exact Mass545.16
IUPAC Name1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide
SMILESCc1cccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-]
InChIInChI=1S/C28H36NS.HI/c1-23-11-10-15-25(19-23)22-30-27-20-26-16-7-8-17-28(26)29(21-27)18-9-3-6-14-24-12-4-2-5-13-24;/h7-8,10-11,15-17,19-21,24H,2-6,9,12-14,18,22H2,1H3;1H/q+1;/p-1
InChIKeyIJGBDDSQMKCATP-UHFFFAOYSA-M
XLogP4.87
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 54.87
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-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide?
The IUPAC name of 1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide (CID 72697020) is 1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide.
What is the SMILES notation for 1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide?
The canonical SMILES for 1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide is Cc1cccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-].
What is the InChIKey of 1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide?
The InChIKey is IJGBDDSQMKCATP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36NS.HI/c1-23-11-10-15-25(19-23)22-30-27-20-26-16-7-8-17-28(26)29(21-27)18-9-3-6-14-24-12-4-2-5-13-24;/h7-8,10-11,15-17,19-21,24H,2-6,9,12-14,18,22H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide?
1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide has a molecular weight of 545.57 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide is sourced from PubChem (CID 72697020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).