1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride

C27H26BrFN4O4 — CID 69331520

About 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride

1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride (PubChem CID 69331520) has the molecular formula C27H26BrFN4O4 and a molecular weight of 569.43 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride.

Molecular Properties

• Compound Name: 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
• PubChem CID: 69331520
• Molecular Formula: C27H26BrFN4O4
• Molecular Weight: 569.43 g/mol
• Exact Mass: 568.11
• IUPAC Name: 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
• SMILES: NC(=O)c1ccc(C[n+]2cccc(C(=O)O)c2)cc1.NC(=O)c1ccc[n+](Cc2ccccc2)c1.[Br-].[F-]
• InChI: InChI=1S/C14H12N2O3.C13H12N2O.BrH.FH/c15-13(17)11-5-3-10(4-6-11)8-16-7-1-2-12(9-16)14(18)19;14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11;;/h1-7,9H,8H2,(H2-,15,17,18,19);1-8,10H,9H2,(H-,14,16);2*1H
• InChIKey: UVXCTJTYCSLWFN-UHFFFAOYSA-N
• XLogP: -4.05
• TPSA: 131.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.43
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride?

The IUPAC name of 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride (CID 69331520) is 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride.

What is the SMILES notation for 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride?

The canonical SMILES for 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride is NC(=O)c1ccc(C[n+]2cccc(C(=O)O)c2)cc1.NC(=O)c1ccc[n+](Cc2ccccc2)c1.[Br-].[F-].

What is the InChIKey of 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride?

The InChIKey is UVXCTJTYCSLWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3.C13H12N2O.BrH.FH/c15-13(17)11-5-3-10(4-6-11)8-16-7-1-2-12(9-16)14(18)19;14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11;;/h1-7,9H,8H2,(H2-,15,17,18,19);1-8,10H,9H2,(H-,14,16);2*1H.

What are the key properties of 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride?

1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride has a molecular weight of 569.43 g/mol, XLogP of -4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride is sourced from PubChem (CID 69331520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).