ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide

C26H24BrNO3 — CID 139256138

IUPACethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide
SMILESCCOC(=O)c1c(-c2ccccc2)[n+](-c2ccc(OC)cc2)c(C)c2ccccc12.[Br-]
InChIInChI=1S/C26H24NO3.BrH/c1-4-30-26(28)24-23-13-9-8-12-22(23)18(2)27(20-14-16-21(29-3)17-15-20)25(24)19-10-6-5-7-11-19;/h5-17H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyFMRNJWATOQCMKS-UHFFFAOYSA-M
MW478.39 g/mol
LogP2.28
Rot. Bonds5

About ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide

ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide (PubChem CID 139256138) has the molecular formula C26H24BrNO3 and a molecular weight of 478.39 g/mol. Its IUPAC name is ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide.

Molecular Properties

Compound Nameethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide
PubChem CID139256138
Molecular FormulaC26H24BrNO3
Molecular Weight478.39 g/mol
Exact Mass477.09
IUPAC Nameethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide
SMILESCCOC(=O)c1c(-c2ccccc2)[n+](-c2ccc(OC)cc2)c(C)c2ccccc12.[Br-]
InChIInChI=1S/C26H24NO3.BrH/c1-4-30-26(28)24-23-13-9-8-12-22(23)18(2)27(20-14-16-21(29-3)17-15-20)25(24)19-10-6-5-7-11-19;/h5-17H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyFMRNJWATOQCMKS-UHFFFAOYSA-M
XLogP2.28
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate
CID 139256166
3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide
CID 139256163
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
tetraethyl 6-methoxynaphthalene-1,2,3,4-tetracarboxylate
CID 11733003
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 5-formyl-4-(4-methoxyphenyl)-2-phenylthiophene-3-carboxylate
CID 102140906
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide?
The IUPAC name of ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide (CID 139256138) is ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide.
What is the SMILES notation for ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide?
The canonical SMILES for ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide is CCOC(=O)c1c(-c2ccccc2)[n+](-c2ccc(OC)cc2)c(C)c2ccccc12.[Br-].
What is the InChIKey of ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide?
The InChIKey is FMRNJWATOQCMKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24NO3.BrH/c1-4-30-26(28)24-23-13-9-8-12-22(23)18(2)27(20-14-16-21(29-3)17-15-20)25(24)19-10-6-5-7-11-19;/h5-17H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide?
ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide has a molecular weight of 478.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide is sourced from PubChem (CID 139256138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).