ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate

C27H25N2O2+ — CID 3791993

IUPACethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ccccc2)[n+]1-c1cccc(C)n1
InChIInChI=1S/C27H25N2O2/c1-4-31-27(30)25-18-23(21-15-13-19(2)14-16-21)17-24(22-10-6-5-7-11-22)29(25)26-12-8-9-20(3)28-26/h5-18H,4H2,1-3H3/q+1
InChIKeyRRBSEVSWCMTVCT-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.49
Rot. Bonds5

About ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate

ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate (PubChem CID 3791993) has the molecular formula C27H25N2O2+ and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate
PubChem CID3791993
Molecular FormulaC27H25N2O2+
Molecular Weight409.51 g/mol
Exact Mass409.19
IUPAC Nameethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ccccc2)[n+]1-c1cccc(C)n1
InChIInChI=1S/C27H25N2O2/c1-4-31-27(30)25-18-23(21-15-13-19(2)14-16-21)17-24(22-10-6-5-7-11-22)29(25)26-12-8-9-20(3)28-26/h5-18H,4H2,1-3H3/q+1
InChIKeyRRBSEVSWCMTVCT-UHFFFAOYSA-N
XLogP5.49
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate with MolForge

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Related Compounds

ethyl 1-(1,3-benzothiazol-2-yl)-4,6-diphenylpyridin-1-ium-2-carboxylate tetrafluoroborate
CID 13114953
ethyl 4,6-diphenyl-1-prop-2-enylpyridin-1-ium-2-carboxylate
CID 3801063
ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate
CID 12864297
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl benzoate;toluene
CID 23150750
4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate
CID 12627150
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 2-(3-methylphenyl)-4,6-diphenylpyridine-3-carboxylate
CID 167433740
ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
CID 177391937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate (CID 3791993) is ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ccccc2)[n+]1-c1cccc(C)n1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate?
The InChIKey is RRBSEVSWCMTVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2O2/c1-4-31-27(30)25-18-23(21-15-13-19(2)14-16-21)17-24(22-10-6-5-7-11-22)29(25)26-12-8-9-20(3)28-26/h5-18H,4H2,1-3H3/q+1.
What are the key properties of ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate?
ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-1-(6-methyl-2-pyridinyl)-6-phenylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 3791993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).