2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide

C31H27N5O2+2 — CID 135336241

IUPAC2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide
SMILESO=C(Nc1cc[n+](Cc2ccccc2)cc1)c1cccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)n1
InChIInChI=1S/C31H25N5O2/c37-30(32-26-14-18-35(19-15-26)22-24-8-3-1-4-9-24)28-12-7-13-29(34-28)31(38)33-27-16-20-36(21-17-27)23-25-10-5-2-6-11-25/h1-21H,22-23H2/p+2
InChIKeyJCWCMGSYQFMXLF-UHFFFAOYSA-P
MW501.59 g/mol
LogP4.26
Rot. Bonds8

About 2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide

2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide (PubChem CID 135336241) has the molecular formula C31H27N5O2+2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide
PubChem CID135336241
Molecular FormulaC31H27N5O2+2
Molecular Weight501.59 g/mol
Exact Mass501.22
IUPAC Name2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide
SMILESO=C(Nc1cc[n+](Cc2ccccc2)cc1)c1cccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)n1
InChIInChI=1S/C31H25N5O2/c37-30(32-26-14-18-35(19-15-26)22-24-8-3-1-4-9-24)28-12-7-13-29(34-28)31(38)33-27-16-20-36(21-17-27)23-25-10-5-2-6-11-25/h1-21H,22-23H2/p+2
InChIKeyJCWCMGSYQFMXLF-UHFFFAOYSA-P
XLogP4.26
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpyridin-1-ium-4-yl)acetamide
CID 21235965
2-N-benzyl-6-N-(4-methylphenyl)pyridine-2,6-dicarboxamide
CID 109097257
N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide
CID 162674646
2-N-(2-methylpropyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109094464
methyl 4-[[6-(benzylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109097311
6-N-(4-ethylphenyl)-2-N-(4-methylphenyl)pyridine-2,6-dicarboxamide
CID 109100178
2-N-(4-ethylphenyl)-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 109093713
6-N-benzyl-6-N-methyl-2-N-(4-propan-2-ylphenyl)pyridine-2,6-dicarboxamide
CID 109097697
6-N-(3-methylphenyl)-2-N-phenylpyridine-2,6-dicarboxamide
CID 109099953
6-N-ethyl-2-N-(4-ethylphenyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109100571
6-N-(4-methylphenyl)-2-N-[(4-methylphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097523
2-N-[(2-chlorophenyl)methyl]-6-N-(4-ethylphenyl)pyridine-2,6-dicarboxamide
CID 109097909

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide (CID 135336241) is 2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide.
What is the SMILES notation for 2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide is O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1cccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)n1.
What is the InChIKey of 2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide?
The InChIKey is JCWCMGSYQFMXLF-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H25N5O2/c37-30(32-26-14-18-35(19-15-26)22-24-8-3-1-4-9-24)28-12-7-13-29(34-28)31(38)33-27-16-20-36(21-17-27)23-25-10-5-2-6-11-25/h1-21H,22-23H2/p+2.
What are the key properties of 2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide?
2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide has a molecular weight of 501.59 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide is sourced from PubChem (CID 135336241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).