3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide

C27H34INS — CID 72697014

IUPAC3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide
SMILES[I-].c1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1
InChIInChI=1S/C27H34NS.HI/c1-4-12-23(13-5-1)14-8-3-11-19-28-21-26(20-25-17-9-10-18-27(25)28)29-22-24-15-6-2-7-16-24;/h2,6-7,9-10,15-18,20-21,23H,1,3-5,8,11-14,19,22H2;1H/q+1;/p-1
InChIKeyDTHMHKXHFDLBDJ-UHFFFAOYSA-M
MW531.55 g/mol
LogP4.56
Rot. Bonds9

About 3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide

3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide (PubChem CID 72697014) has the molecular formula C27H34INS and a molecular weight of 531.55 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide
PubChem CID72697014
Molecular FormulaC27H34INS
Molecular Weight531.55 g/mol
Exact Mass531.15
IUPAC Name3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide
SMILES[I-].c1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1
InChIInChI=1S/C27H34NS.HI/c1-4-12-23(13-5-1)14-8-3-11-19-28-21-26(20-25-17-9-10-18-27(25)28)29-22-24-15-6-2-7-16-24;/h2,6-7,9-10,15-18,20-21,23H,1,3-5,8,11-14,19,22H2;1H/q+1;/p-1
InChIKeyDTHMHKXHFDLBDJ-UHFFFAOYSA-M
XLogP4.56
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 54.56
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

Quinolinium, 1-(phenylmethyl)-, chloride (1:1)
CID 85025
2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
CID 122265
Cryptocyanin
CID 5351156
3-(3-Thienyl)quinoline
CID 10242258
3-((E)-Styryl)-quinoline
CID 10243001
Ethanamine, N,N-dimethyl-2-((3-phenyl-2-quinolinyl)thio)-, hydrochloride (1:1)
CID 174433
7-Fluoro-3-thiophen-3-yl-quinoline
CID 10398928
5-Fluoro-3-thiophen-3-yl-quinoline
CID 10421346
8-(3-(2-(Methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10232061
1-Methyl-4-P-dimethylamino-styryl-quinolinium-iodide
CID 12605846
3-[(3,5-Difluorophenyl)sulfonyl]-8-fluoro-4-(4-fluorophenyl)quinoline
CID 25168256
8-(Methylthio)quinoline
CID 698939

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide?
The IUPAC name of 3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide (CID 72697014) is 3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide.
What is the SMILES notation for 3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide?
The canonical SMILES for 3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide is [I-].c1ccc(CSc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide?
The InChIKey is DTHMHKXHFDLBDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34NS.HI/c1-4-12-23(13-5-1)14-8-3-11-19-28-21-26(20-25-17-9-10-18-27(25)28)29-22-24-15-6-2-7-16-24;/h2,6-7,9-10,15-18,20-21,23H,1,3-5,8,11-14,19,22H2;1H/q+1;/p-1.
What are the key properties of 3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide?
3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide has a molecular weight of 531.55 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(5-cyclohexylpentyl)quinolin-1-ium iodide is sourced from PubChem (CID 72697014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).