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

C27H33BrINS — CID 72697444

IUPAC3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide
SMILESBrc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-]
InChIInChI=1S/C27H33BrNS.HI/c28-25-16-14-23(15-17-25)21-30-26-19-24-12-6-7-13-27(24)29(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/q+1;/p-1
InChIKeyZLLNXJXDZAONJY-UHFFFAOYSA-M
MW610.44 g/mol
LogP5.33
Rot. Bonds9

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

3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide (PubChem CID 72697444) has the molecular formula C27H33BrINS and a molecular weight of 610.44 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide
PubChem CID72697444
Molecular FormulaC27H33BrINS
Molecular Weight610.44 g/mol
Exact Mass609.06
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide
SMILESBrc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-]
InChIInChI=1S/C27H33BrNS.HI/c28-25-16-14-23(15-17-25)21-30-26-19-24-12-6-7-13-27(24)29(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/q+1;/p-1
InChIKeyZLLNXJXDZAONJY-UHFFFAOYSA-M
XLogP5.33
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.44
LogP ≤ 55.33
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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Related Compounds

1-Benzyl-3-bromoquinolin-1-ium bromide
CID 24892266
Ppijzxqodijztr-uhfffaoysa-
CID 10842729
2-[3-(4-bromophenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 13200252
1-(5-Cyclohexylpentyl)-3-[3-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide
CID 52953072
1-(5-Cyclohexylpentyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinolin-1-ium iodide
CID 52953074
1-(5-Cyclohexylpentyl)-3-phenylsulfanylquinolin-1-ium iodide
CID 53232160
1-(5-Cyclohexylpentyl)-3-(2-methylphenyl)sulfanylquinolin-1-ium iodide
CID 53232275
1-(5-Cyclohexylpentyl)-3-(3-methylphenyl)sulfanylquinolin-1-ium iodide
CID 53232277
1-(5-Cyclohexylpentyl)-3-(4-methylphenyl)sulfanylquinolin-1-ium iodide
CID 53232279
3-Benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide
CID 72697014
3-[(4-Chlorophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide
CID 72697018
1-(5-Cyclohexylpentyl)-3-[(3-methylphenyl)methylsulfanyl]quinolin-1-ium iodide
CID 72697020

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide (CID 72697444) is 3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide is Brc1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.[I-].
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide?
The InChIKey is ZLLNXJXDZAONJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33BrNS.HI/c28-25-16-14-23(15-17-25)21-30-26-19-24-12-6-7-13-27(24)29(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/q+1;/p-1.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide?
3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide has a molecular weight of 610.44 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-1-(5-cyclohexylpentyl)quinolin-1-ium iodide is sourced from PubChem (CID 72697444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).