ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide

C14H16BrNO2 — CID 3048638

IUPACethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide
SMILESCCOC(=O)C[n+]1ccc(C)c2ccccc21.[Br-]
InChIInChI=1S/C14H16NO2.BrH/c1-3-17-14(16)10-15-9-8-11(2)12-6-4-5-7-13(12)15;/h4-9H,3,10H2,1-2H3;1H/q+1;/p-1
InChIKeyOZJXVNSHGHPZKD-UHFFFAOYSA-M
MW310.19 g/mol
LogP-1.00
Rot. Bonds3

About ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide

ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide (PubChem CID 3048638) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide
PubChem CID3048638
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Nameethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide
SMILESCCOC(=O)C[n+]1ccc(C)c2ccccc21.[Br-]
InChIInChI=1S/C14H16NO2.BrH/c1-3-17-14(16)10-15-9-8-11(2)12-6-4-5-7-13(12)15;/h4-9H,3,10H2,1-2H3;1H/q+1;/p-1
InChIKeyOZJXVNSHGHPZKD-UHFFFAOYSA-M
XLogP-1.00
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methylquinoline
CID 10285
4-Butylquinoline
CID 14641784
Quinolinium, 1-ethyl-4-methyl-, iodide (1:1)
CID 69062
ethyl 2-[4-(nitromethyl)-3-quinolin-2-yl-4H-quinolin-1-yl]acetate
CID 3618007
methyl (E)-3-(3-quinolinyl)-2-propenoate
CID 1491214
(2E)-3-(quinolin-3-yl)prop-2-enoic acid
CID 1472291
3,4-Dimethylquinoline
CID 17091
4-Ethylquinoline
CID 87900
methyl 2-[3-((1E)-2-nitrovinyl)indolyl]acetate
CID 879823
propan-2-yl (3-cyano-1H-indol-1-yl)acetate
CID 951682
ethyl (3-cyano-7-ethyl-1H-indol-1-yl)acetate
CID 976597
Methyl 2-quinolin-1-ium-1-ylacetate chloride
CID 16196807

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide?
The IUPAC name of ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide (CID 3048638) is ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide?
The canonical SMILES for ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide is CCOC(=O)C[n+]1ccc(C)c2ccccc21.[Br-].
What is the InChIKey of ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide?
The InChIKey is OZJXVNSHGHPZKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16NO2.BrH/c1-3-17-14(16)10-15-9-8-11(2)12-6-4-5-7-13(12)15;/h4-9H,3,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide?
ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide has a molecular weight of 310.19 g/mol, XLogP of -1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylquinolin-1-ium-1-yl)acetate bromide is sourced from PubChem (CID 3048638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).