1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide

C27H34INS — CID 53232275

IUPAC1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide
SMILESCc1ccccc1Sc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-]
InChIInChI=1S/C27H34NS.HI/c1-22-12-7-10-18-27(22)29-25-20-24-16-8-9-17-26(24)28(21-25)19-11-3-6-15-23-13-4-2-5-14-23;/h7-10,12,16-18,20-21,23H,2-6,11,13-15,19H2,1H3;1H/q+1;/p-1
InChIKeyVEVGPHKZCQCHRN-UHFFFAOYSA-M
MW531.55 g/mol
LogP4.73
Rot. Bonds8

About 1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide

1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide (PubChem CID 53232275) has the molecular formula C27H34INS and a molecular weight of 531.55 g/mol. Its IUPAC name is 1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide.

Molecular Properties

Compound Name1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide
PubChem CID53232275
Molecular FormulaC27H34INS
Molecular Weight531.55 g/mol
Exact Mass531.15
IUPAC Name1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide
SMILESCc1ccccc1Sc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-]
InChIInChI=1S/C27H34NS.HI/c1-22-12-7-10-18-27(22)29-25-20-24-16-8-9-17-26(24)28(21-25)19-11-3-6-15-23-13-4-2-5-14-23;/h7-10,12,16-18,20-21,23H,2-6,11,13-15,19H2,1H3;1H/q+1;/p-1
InChIKeyVEVGPHKZCQCHRN-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide?
The IUPAC name of 1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide (CID 53232275) is 1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide.
What is the SMILES notation for 1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide?
The canonical SMILES for 1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide is Cc1ccccc1Sc1cc2ccccc2[n+](CCCCCC2CCCCC2)c1.[I-].
What is the InChIKey of 1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide?
The InChIKey is VEVGPHKZCQCHRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34NS.HI/c1-22-12-7-10-18-27(22)29-25-20-24-16-8-9-17-26(24)28(21-25)19-11-3-6-15-23-13-4-2-5-14-23;/h7-10,12,16-18,20-21,23H,2-6,11,13-15,19H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(5-cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide?
1-(5-cyclohexylpentyl)-3-(2-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-(2-methylphenyl)sulfanylquinolin-1-ium iodide is sourced from PubChem (CID 53232275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).