methyl 1-benzylquinolin-1-ium-4-carboxylate

C18H16NO2+ — CID 134821073

IUPACmethyl 1-benzylquinolin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc[n+](Cc2ccccc2)c2ccccc12
InChIInChI=1S/C18H16NO2/c1-21-18(20)16-11-12-19(13-14-7-3-2-4-8-14)17-10-6-5-9-15(16)17/h2-12H,13H2,1H3/q+1
InChIKeyVSPIYBZPMRAOQK-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.96
Rot. Bonds3

About methyl 1-benzylquinolin-1-ium-4-carboxylate

methyl 1-benzylquinolin-1-ium-4-carboxylate (PubChem CID 134821073) has the molecular formula C18H16NO2+ and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 1-benzylquinolin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzylquinolin-1-ium-4-carboxylate
PubChem CID134821073
Molecular FormulaC18H16NO2+
Molecular Weight278.33 g/mol
Exact Mass278.12
IUPAC Namemethyl 1-benzylquinolin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc[n+](Cc2ccccc2)c2ccccc12
InChIInChI=1S/C18H16NO2/c1-21-18(20)16-11-12-19(13-14-7-3-2-4-8-14)17-10-6-5-9-15(16)17/h2-12H,13H2,1H3/q+1
InChIKeyVSPIYBZPMRAOQK-UHFFFAOYSA-N
XLogP2.96
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.96
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

1-benzylquinolin-1-ium-4-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742760
1-benzylquinolin-1-ium-4-amine
CID 100926181
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
methyl 1-oxido-2-phenylquinolin-1-ium-4-carboxylate
CID 12915418
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 4-hydroxynaphthalene-1-carboxylate
CID 22171384
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
methyl 2-(2-phenylethyl)benzoate
CID 59701000

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzylquinolin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-benzylquinolin-1-ium-4-carboxylate (CID 134821073) is methyl 1-benzylquinolin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-benzylquinolin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-benzylquinolin-1-ium-4-carboxylate is COC(=O)c1cc[n+](Cc2ccccc2)c2ccccc12.
What is the InChIKey of methyl 1-benzylquinolin-1-ium-4-carboxylate?
The InChIKey is VSPIYBZPMRAOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16NO2/c1-21-18(20)16-11-12-19(13-14-7-3-2-4-8-14)17-10-6-5-9-15(16)17/h2-12H,13H2,1H3/q+1.
What are the key properties of methyl 1-benzylquinolin-1-ium-4-carboxylate?
methyl 1-benzylquinolin-1-ium-4-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzylquinolin-1-ium-4-carboxylate is sourced from PubChem (CID 134821073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).