1-benzylpyridin-1-ium-3,5-dicarboxamide

C14H14N3O2+ — CID 23252069

IUPAC1-benzylpyridin-1-ium-3,5-dicarboxamide
SMILESNC(=O)c1cc(C(N)=O)c[n+](Cc2ccccc2)c1
InChIInChI=1S/C14H13N3O2/c15-13(18)11-6-12(14(16)19)9-17(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2,(H3-,15,16,18,19)/p+1
InChIKeyNWYCFIITMFEEKP-UHFFFAOYSA-O
MW256.29 g/mol
LogP0.22
Rot. Bonds4

About 1-benzylpyridin-1-ium-3,5-dicarboxamide

1-benzylpyridin-1-ium-3,5-dicarboxamide (PubChem CID 23252069) has the molecular formula C14H14N3O2+ and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium-3,5-dicarboxamide.

Molecular Properties

Compound Name1-benzylpyridin-1-ium-3,5-dicarboxamide
PubChem CID23252069
Molecular FormulaC14H14N3O2+
Molecular Weight256.29 g/mol
Exact Mass256.11
IUPAC Name1-benzylpyridin-1-ium-3,5-dicarboxamide
SMILESNC(=O)c1cc(C(N)=O)c[n+](Cc2ccccc2)c1
InChIInChI=1S/C14H13N3O2/c15-13(18)11-6-12(14(16)19)9-17(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2,(H3-,15,16,18,19)/p+1
InChIKeyNWYCFIITMFEEKP-UHFFFAOYSA-O
XLogP0.22
TPSA90.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide
CID 139224697
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide
CID 139224702
1-benzylpyridin-1-ium-4-carboxamide iodide
CID 19829097
1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide
CID 23252068
1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide
CID 139224700
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid
CID 177237265
1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 47105317
4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
CID 171375945
4-(2-phenylethyl)benzamide
CID 23130460
1-methylpyridin-1-ium-3,5-dicarboxamide iodide
CID 139224705
3-benzylbenzamide;hydrochloride
CID 159409318

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyridin-1-ium-3,5-dicarboxamide?
The IUPAC name of 1-benzylpyridin-1-ium-3,5-dicarboxamide (CID 23252069) is 1-benzylpyridin-1-ium-3,5-dicarboxamide.
What is the SMILES notation for 1-benzylpyridin-1-ium-3,5-dicarboxamide?
The canonical SMILES for 1-benzylpyridin-1-ium-3,5-dicarboxamide is NC(=O)c1cc(C(N)=O)c[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzylpyridin-1-ium-3,5-dicarboxamide?
The InChIKey is NWYCFIITMFEEKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13N3O2/c15-13(18)11-6-12(14(16)19)9-17(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2,(H3-,15,16,18,19)/p+1.
What are the key properties of 1-benzylpyridin-1-ium-3,5-dicarboxamide?
1-benzylpyridin-1-ium-3,5-dicarboxamide has a molecular weight of 256.29 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyridin-1-ium-3,5-dicarboxamide is sourced from PubChem (CID 23252069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).