methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate

C50H44N3O2+3 — CID 91099384

IUPACmethyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ccccc2C)[n+]1Cc1c(-c2cccc[n+]2C)cc(-c2ccccc2)cc1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C50H44N3O2/c1-34-22-24-37(25-23-34)40-31-47(41-19-11-9-15-35(41)2)53(48(32-40)50(54)55-5)33-45-43(46-21-13-14-27-51(46)3)29-39(36-16-7-6-8-17-36)30-44(45)49-42-20-12-10-18-38(42)26-28-52(49)4/h6-32H,33H2,1-5H3/q+3
InChIKeyMYSUCZUVIVRDRY-UHFFFAOYSA-N
MW718.92 g/mol
LogP9.56
Rot. Bonds8

About methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate

methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate (PubChem CID 91099384) has the molecular formula C50H44N3O2+3 and a molecular weight of 718.92 g/mol. Its IUPAC name is methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate
PubChem CID91099384
Molecular FormulaC50H44N3O2+3
Molecular Weight718.92 g/mol
Exact Mass718.34
IUPAC Namemethyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ccccc2C)[n+]1Cc1c(-c2cccc[n+]2C)cc(-c2ccccc2)cc1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C50H44N3O2/c1-34-22-24-37(25-23-34)40-31-47(41-19-11-9-15-35(41)2)53(48(32-40)50(54)55-5)33-45-43(46-21-13-14-27-51(46)3)29-39(36-16-7-6-8-17-36)30-44(45)49-42-20-12-10-18-38(42)26-28-52(49)4/h6-32H,33H2,1-5H3/q+3
InChIKeyMYSUCZUVIVRDRY-UHFFFAOYSA-N
XLogP9.56
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate with MolForge

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Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-6-yl)ethyl benzoate
CID 294609
Methyl 4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoate
CID 49871896
Ethyl isoquinolin-3-carboxylate
CID 11435602
Isoquinolin-1-yl(phenyl)methyl benzoate
CID 230508
Methyl 4-(7-fluoro-3-phenylisoquinolin-4-yl)benzoate
CID 44142567
[[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate
CID 46231091
1-(1-Isoquinolyl)-2-methylpropyl benzoate
CID 2825155
Methyl 2-(4-pyridin-3-ylphenyl)quinoline-4-carboxylate
CID 145969586
US10568876, Example 135
CID 118917890
US10568876, Example 94
CID 118918070

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate (CID 91099384) is methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ccccc2C)[n+]1Cc1c(-c2cccc[n+]2C)cc(-c2ccccc2)cc1-c1c2ccccc2cc[n+]1C.
What is the InChIKey of methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate?
The InChIKey is MYSUCZUVIVRDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N3O2/c1-34-22-24-37(25-23-34)40-31-47(41-19-11-9-15-35(41)2)53(48(32-40)50(54)55-5)33-45-43(46-21-13-14-27-51(46)3)29-39(36-16-7-6-8-17-36)30-44(45)49-42-20-12-10-18-38(42)26-28-52(49)4/h6-32H,33H2,1-5H3/q+3.
What are the key properties of methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate?
methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate has a molecular weight of 718.92 g/mol, XLogP of 9.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(2-methylisoquinolin-2-ium-1-yl)-6-(1-methylpyridin-1-ium-2-yl)-4-phenylphenyl]methyl]-6-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 91099384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).