1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid

C27H24NO4+ — CID 3839323

IUPAC1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cc(-c3ccc(OC)cc3)[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C27H23NO4/c1-31-23-12-8-20(9-13-23)25-16-22(27(29)30)17-26(21-10-14-24(32-2)15-11-21)28(25)18-19-6-4-3-5-7-19/h3-17H,18H2,1-2H3/p+1
InChIKeyMDKMKSDMWFNRQS-UHFFFAOYSA-O
MW426.49 g/mol
LogP5.07
Rot. Bonds7

About 1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid

1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid (PubChem CID 3839323) has the molecular formula C27H24NO4+ and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid
PubChem CID3839323
Molecular FormulaC27H24NO4+
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cc(-c3ccc(OC)cc3)[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C27H23NO4/c1-31-23-12-8-20(9-13-23)25-16-22(27(29)30)17-26(21-10-14-24(32-2)15-11-21)28(25)18-19-6-4-3-5-7-19/h3-17H,18H2,1-2H3/p+1
InChIKeyMDKMKSDMWFNRQS-UHFFFAOYSA-O
XLogP5.07
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.07
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

5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
CID 100977518
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
1-[(4-methoxyphenyl)methyl]-2,4-diphenylpyridin-1-ium
CID 3839300
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
3-hydroxy-4-(4-methoxyphenyl)benzoic acid
CID 53225437
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
3-methoxy-4-(4-methoxyphenyl)-5-methylbenzoic acid
CID 54447835

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid?
The IUPAC name of 1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid (CID 3839323) is 1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid is COc1ccc(-c2cc(C(=O)O)cc(-c3ccc(OC)cc3)[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid?
The InChIKey is MDKMKSDMWFNRQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23NO4/c1-31-23-12-8-20(9-13-23)25-16-22(27(29)30)17-26(21-10-14-24(32-2)15-11-21)28(25)18-19-6-4-3-5-7-19/h3-17H,18H2,1-2H3/p+1.
What are the key properties of 1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid?
1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid has a molecular weight of 426.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 3839323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).