1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium

C15H20NS+ — CID 90141876

IUPAC1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium
SMILESCC(C)Sc1cccc2c1ccc[n+]2C(C)C
InChIInChI=1S/C15H20NS/c1-11(2)16-10-6-7-13-14(16)8-5-9-15(13)17-12(3)4/h5-12H,1-4H3/q+1
InChIKeyPWOCUVJKFPDVQF-UHFFFAOYSA-N
MW246.40 g/mol
LogP4.21
Rot. Bonds3

About 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium

1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium (PubChem CID 90141876) has the molecular formula C15H20NS+ and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium.

Molecular Properties

Compound Name1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium
PubChem CID90141876
Molecular FormulaC15H20NS+
Molecular Weight246.40 g/mol
Exact Mass246.13
IUPAC Name1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium
SMILESCC(C)Sc1cccc2c1ccc[n+]2C(C)C
InChIInChI=1S/C15H20NS/c1-11(2)16-10-6-7-13-14(16)8-5-9-15(13)17-12(3)4/h5-12H,1-4H3/q+1
InChIKeyPWOCUVJKFPDVQF-UHFFFAOYSA-N
XLogP4.21
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium?
The IUPAC name of 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium (CID 90141876) is 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium.
What is the SMILES notation for 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium?
The canonical SMILES for 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium is CC(C)Sc1cccc2c1ccc[n+]2C(C)C.
What is the InChIKey of 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium?
The InChIKey is PWOCUVJKFPDVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20NS/c1-11(2)16-10-6-7-13-14(16)8-5-9-15(13)17-12(3)4/h5-12H,1-4H3/q+1.
What are the key properties of 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium?
1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium has a molecular weight of 246.40 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5-propan-2-ylsulfanylquinolin-1-ium is sourced from PubChem (CID 90141876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).