1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide

C27H34INS — CID 53232277

IUPAC1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide
SMILESCc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-]
InChIInChI=1S/C27H34NS.HI/c1-22-11-10-16-25(19-22)29-26-20-24-15-7-8-17-27(24)28(21-26)18-9-3-6-14-23-12-4-2-5-13-23;/h7-8,10-11,15-17,19-21,23H,2-6,9,12-14,18H2,1H3;1H/q+1;/p-1
InChIKeyZYPMYLQCFTWFAW-UHFFFAOYSA-M
MW531.55 g/mol
LogP4.73
Rot. Bonds8

About 1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide

1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide (PubChem CID 53232277) has the molecular formula C27H34INS and a molecular weight of 531.55 g/mol. Its IUPAC name is 1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide.

Molecular Properties

Compound Name1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide
PubChem CID53232277
Molecular FormulaC27H34INS
Molecular Weight531.55 g/mol
Exact Mass531.15
IUPAC Name1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide
SMILESCc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-]
InChIInChI=1S/C27H34NS.HI/c1-22-11-10-16-25(19-22)29-26-20-24-15-7-8-17-27(24)28(21-26)18-9-3-6-14-23-12-4-2-5-13-23;/h7-8,10-11,15-17,19-21,23H,2-6,9,12-14,18H2,1H3;1H/q+1;/p-1
InChIKeyZYPMYLQCFTWFAW-UHFFFAOYSA-M
XLogP4.73
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 54.73
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'}

Analyze 1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide?
The IUPAC name of 1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide (CID 53232277) is 1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide.
What is the SMILES notation for 1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide?
The canonical SMILES for 1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide is Cc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-].
What is the InChIKey of 1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide?
The InChIKey is ZYPMYLQCFTWFAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34NS.HI/c1-22-11-10-16-25(19-22)29-26-20-24-15-7-8-17-27(24)28(21-26)18-9-3-6-14-23-12-4-2-5-13-23;/h7-8,10-11,15-17,19-21,23H,2-6,9,12-14,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide?
1-(5-cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide has a molecular weight of 531.55 g/mol, XLogP of 4.73, 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-(3-methylphenyl)sulfanylquinolin-1-ium iodide is sourced from PubChem (CID 53232277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).