1-ethyl-3,4-dimethylquinolin-1-ium

C13H16N+ — CID 12764668

IUPAC1-ethyl-3,4-dimethylquinolin-1-ium
SMILESCC[n+]1cc(C)c(C)c2ccccc21
InChIInChI=1S/C13H16N/c1-4-14-9-10(2)11(3)12-7-5-6-8-13(12)14/h5-9H,4H2,1-3H3/q+1
InChIKeyKUASEFQRNPIXDW-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.76
Rot. Bonds1

About 1-ethyl-3,4-dimethylquinolin-1-ium

1-ethyl-3,4-dimethylquinolin-1-ium (PubChem CID 12764668) has the molecular formula C13H16N+ and a molecular weight of 186.28 g/mol. Its IUPAC name is 1-ethyl-3,4-dimethylquinolin-1-ium.

Molecular Properties

Compound Name1-ethyl-3,4-dimethylquinolin-1-ium
PubChem CID12764668
Molecular FormulaC13H16N+
Molecular Weight186.28 g/mol
Exact Mass186.13
IUPAC Name1-ethyl-3,4-dimethylquinolin-1-ium
SMILESCC[n+]1cc(C)c(C)c2ccccc21
InChIInChI=1S/C13H16N/c1-4-14-9-10(2)11(3)12-7-5-6-8-13(12)14/h5-9H,4H2,1-3H3/q+1
InChIKeyKUASEFQRNPIXDW-UHFFFAOYSA-N
XLogP2.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3,4-dimethylquinolin-1-ium perchlorate
CID 12764673
10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 101071779
10-ethyl-9-methylacridin-10-ium iodide
CID 172827370
1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium
CID 137387681
8-ethyl-11,11-dimethyl-14-(2-methylphenyl)-8,14-diazoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 139380783
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
5-ethylbenzo[c][1,5]naphthyridin-5-ium iodide
CID 15883001
4-methyl-1-pentylquinolin-1-ium
CID 86110329
4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide
CID 22263318
1-ethyl-3-methyl-2,1-benzoxazol-1-ium
CID 744462
4-methyl-1-[6-(4-methylquinolin-1-ium-1-yl)hexyl]quinolin-1-ium dibromide
CID 51063224
1,2-dimethylnaphthalene;ethane;propane
CID 90958253

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4-dimethylquinolin-1-ium?
The IUPAC name of 1-ethyl-3,4-dimethylquinolin-1-ium (CID 12764668) is 1-ethyl-3,4-dimethylquinolin-1-ium.
What is the SMILES notation for 1-ethyl-3,4-dimethylquinolin-1-ium?
The canonical SMILES for 1-ethyl-3,4-dimethylquinolin-1-ium is CC[n+]1cc(C)c(C)c2ccccc21.
What is the InChIKey of 1-ethyl-3,4-dimethylquinolin-1-ium?
The InChIKey is KUASEFQRNPIXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N/c1-4-14-9-10(2)11(3)12-7-5-6-8-13(12)14/h5-9H,4H2,1-3H3/q+1.
What are the key properties of 1-ethyl-3,4-dimethylquinolin-1-ium?
1-ethyl-3,4-dimethylquinolin-1-ium has a molecular weight of 186.28 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4-dimethylquinolin-1-ium is sourced from PubChem (CID 12764668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).