3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide

C13H14BrNO2 — CID 2787333

IUPAC3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide
SMILESCc1cc[n+](CCC(=O)O)c2ccccc12.[Br-]
InChIInChI=1S/C13H13NO2.BrH/c1-10-6-8-14(9-7-13(15)16)12-5-3-2-4-11(10)12;/h2-6,8H,7,9H2,1H3;1H
InChIKeyGXDRXHMZEOHKLM-UHFFFAOYSA-N
MW296.16 g/mol
LogP-1.09
Rot. Bonds3

About 3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide

3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide (PubChem CID 2787333) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide.

Molecular Properties

Compound Name3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide
PubChem CID2787333
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide
SMILESCc1cc[n+](CCC(=O)O)c2ccccc12.[Br-]
InChIInChI=1S/C13H13NO2.BrH/c1-10-6-8-14(9-7-13(15)16)12-5-3-2-4-11(10)12;/h2-6,8H,7,9H2,1H3;1H
InChIKeyGXDRXHMZEOHKLM-UHFFFAOYSA-N
XLogP-1.09
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
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 3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide?
The IUPAC name of 3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide (CID 2787333) is 3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide.
What is the SMILES notation for 3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide?
The canonical SMILES for 3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide is Cc1cc[n+](CCC(=O)O)c2ccccc12.[Br-].
What is the InChIKey of 3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide?
The InChIKey is GXDRXHMZEOHKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2.BrH/c1-10-6-8-14(9-7-13(15)16)12-5-3-2-4-11(10)12;/h2-6,8H,7,9H2,1H3;1H.
What are the key properties of 3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide?
3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide has a molecular weight of 296.16 g/mol, XLogP of -1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylquinolin-1-ium-1-yl)propanoic acid bromide is sourced from PubChem (CID 2787333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).