8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium

C12H16N+ — CID 123807149

IUPAC8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium
SMILESCCC1=c2c(ccc[n+]2C)=CCC1
InChIInChI=1S/C12H16N/c1-3-10-6-4-7-11-8-5-9-13(2)12(10)11/h5,7-9H,3-4,6H2,1-2H3/q+1
InChIKeyJBBNLRDUXGIUJX-UHFFFAOYSA-N
MW174.27 g/mol
LogP0.65
Rot. Bonds1

About 8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium

8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium (PubChem CID 123807149) has the molecular formula C12H16N+ and a molecular weight of 174.27 g/mol. Its IUPAC name is 8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium.

Molecular Properties

Compound Name8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium
PubChem CID123807149
Molecular FormulaC12H16N+
Molecular Weight174.27 g/mol
Exact Mass174.13
IUPAC Name8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium
SMILESCCC1=c2c(ccc[n+]2C)=CCC1
InChIInChI=1S/C12H16N/c1-3-10-6-4-7-11-8-5-9-13(2)12(10)11/h5,7-9H,3-4,6H2,1-2H3/q+1
InChIKeyJBBNLRDUXGIUJX-UHFFFAOYSA-N
XLogP0.65
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium?
The IUPAC name of 8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium (CID 123807149) is 8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium.
What is the SMILES notation for 8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium?
The canonical SMILES for 8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium is CCC1=c2c(ccc[n+]2C)=CCC1.
What is the InChIKey of 8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium?
The InChIKey is JBBNLRDUXGIUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N/c1-3-10-6-4-7-11-8-5-9-13(2)12(10)11/h5,7-9H,3-4,6H2,1-2H3/q+1.
What are the key properties of 8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium?
8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium has a molecular weight of 174.27 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-1-methyl-6,7-dihydroquinolin-1-ium is sourced from PubChem (CID 123807149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).