methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide

C13H15BrN2O2 — CID 11278349

IUPACmethyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide
SMILESCOC(=O)C[n+]1c(C)cc(N)c2ccccc21.[Br-]
InChIInChI=1S/C13H14N2O2.BrH/c1-9-7-11(14)10-5-3-4-6-12(10)15(9)8-13(16)17-2;/h3-7,14H,8H2,1-2H3;1H
InChIKeyFJHWCDMMDHBYRQ-UHFFFAOYSA-N
MW311.18 g/mol
LogP-1.81
Rot. Bonds2

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

methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide (PubChem CID 11278349) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide.

Molecular Properties

Compound Namemethyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide
PubChem CID11278349
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Namemethyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide
SMILESCOC(=O)C[n+]1c(C)cc(N)c2ccccc21.[Br-]
InChIInChI=1S/C13H14N2O2.BrH/c1-9-7-11(14)10-5-3-4-6-12(10)15(9)8-13(16)17-2;/h3-7,14H,8H2,1-2H3;1H
InChIKeyFJHWCDMMDHBYRQ-UHFFFAOYSA-N
XLogP-1.81
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-methylquinolin-1-ium-4-amine
CID 75478982
1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine
CID 2993
1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine
CID 10532808
1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine;1-hexadecylpyridin-1-ium;triacetate
CID 123131905
ethyl 2-(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-4-yl)acetate
CID 1390182
methyl 2-(4-aminonaphthalen-1-yl)acetate;hydrochloride
CID 44533305
ethyl 2-amino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazol-3-ium-6-carboxylate
CID 52904047
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159
3-carbonofluoridoyl-1-(2-methoxy-2-oxoethyl)imidazo[2,1-a]isoquinolin-1-ium-2-olate
CID 25228580
1-amino-4-(2-methoxy-2-oxoethoxy)naphthalene-2-carboxylic acid
CID 80528186
ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
CID 2858267
methyl 2-[[2-(2-aminophenyl)acetyl]amino]acetate
CID 16773515

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide?
The IUPAC name of methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide (CID 11278349) is methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide.
What is the SMILES notation for methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide?
The canonical SMILES for methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide is COC(=O)C[n+]1c(C)cc(N)c2ccccc21.[Br-].
What is the InChIKey of methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide?
The InChIKey is FJHWCDMMDHBYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.BrH/c1-9-7-11(14)10-5-3-4-6-12(10)15(9)8-13(16)17-2;/h3-7,14H,8H2,1-2H3;1H.
What are the key properties of methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide?
methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide has a molecular weight of 311.18 g/mol, XLogP of -1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-2-methylquinolin-1-ium-1-yl)acetate bromide is sourced from PubChem (CID 11278349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).