4-quinolin-1-ium-1-ylbutyl acetate

C15H18NO2+ — CID 68782899

IUPAC4-quinolin-1-ium-1-ylbutyl acetate
SMILESCC(=O)OCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C15H18NO2/c1-13(17)18-12-5-4-10-16-11-6-8-14-7-2-3-9-15(14)16/h2-3,6-9,11H,4-5,10,12H2,1H3/q+1
InChIKeyFGVVOSHVBHOKST-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.47
Rot. Bonds5

About 4-quinolin-1-ium-1-ylbutyl acetate

4-quinolin-1-ium-1-ylbutyl acetate (PubChem CID 68782899) has the molecular formula C15H18NO2+ and a molecular weight of 244.31 g/mol. Its IUPAC name is 4-quinolin-1-ium-1-ylbutyl acetate.

Molecular Properties

Compound Name4-quinolin-1-ium-1-ylbutyl acetate
PubChem CID68782899
Molecular FormulaC15H18NO2+
Molecular Weight244.31 g/mol
Exact Mass244.13
IUPAC Name4-quinolin-1-ium-1-ylbutyl acetate
SMILESCC(=O)OCCCC[n+]1cccc2ccccc21
InChIInChI=1S/C15H18NO2/c1-13(17)18-12-5-4-10-16-11-6-8-14-7-2-3-9-15(14)16/h2-3,6-9,11H,4-5,10,12H2,1H3/q+1
InChIKeyFGVVOSHVBHOKST-UHFFFAOYSA-N
XLogP2.47
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-quinolin-1-ium-1-ylbutyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
CID 54581375
CID 13422438
CID 13422438
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium
CID 72724908
2-quinolin-1-ium-1-ylethyl 3,4,5-trimethoxybenzoate iodide
CID 71385743
[(2S,4S)-4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate
CID 54075995
[4-(4-quinolin-1-ium-1-ylbutoxymethyl)thietan-2-yl]methyl N-octadecylcarbamate bromide
CID 70342681
1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium
CID 72721562
11-acetyloxyundecyl acetate
CID 87784419
1-methylquinolin-1-ium acetate
CID 22998708
1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide
CID 24743102

Frequently Asked Questions

What is the IUPAC name of 4-quinolin-1-ium-1-ylbutyl acetate?
The IUPAC name of 4-quinolin-1-ium-1-ylbutyl acetate (CID 68782899) is 4-quinolin-1-ium-1-ylbutyl acetate.
What is the SMILES notation for 4-quinolin-1-ium-1-ylbutyl acetate?
The canonical SMILES for 4-quinolin-1-ium-1-ylbutyl acetate is CC(=O)OCCCC[n+]1cccc2ccccc21.
What is the InChIKey of 4-quinolin-1-ium-1-ylbutyl acetate?
The InChIKey is FGVVOSHVBHOKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO2/c1-13(17)18-12-5-4-10-16-11-6-8-14-7-2-3-9-15(14)16/h2-3,6-9,11H,4-5,10,12H2,1H3/q+1.
What are the key properties of 4-quinolin-1-ium-1-ylbutyl acetate?
4-quinolin-1-ium-1-ylbutyl acetate has a molecular weight of 244.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinolin-1-ium-1-ylbutyl acetate is sourced from PubChem (CID 68782899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).