N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate

C17H21N3O3 — CID 139085939

IUPACN-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate
SMILESCC(C)(C)C(=O)Nc1cccc(N)[nH+]1.O=C([O-])c1ccccc1
InChIInChI=1S/C10H15N3O.C7H6O2/c1-10(2,3)9(14)13-8-6-4-5-7(11)12-8;8-7(9)6-4-2-1-3-5-6/h4-6H,1-3H3,(H3,11,12,13,14);1-5H,(H,8,9)
InChIKeyOFELMMLBXDFEQP-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.12
Rot. Bonds2

About N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate

N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate (PubChem CID 139085939) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate.

Molecular Properties

Compound NameN-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate
PubChem CID139085939
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate
SMILESCC(C)(C)C(=O)Nc1cccc(N)[nH+]1.O=C([O-])c1ccccc1
InChIInChI=1S/C10H15N3O.C7H6O2/c1-10(2,3)9(14)13-8-6-4-5-7(11)12-8;8-7(9)6-4-2-1-3-5-6/h4-6H,1-3H3,(H3,11,12,13,14);1-5H,(H,8,9)
InChIKeyOFELMMLBXDFEQP-UHFFFAOYSA-N
XLogP1.12
TPSA109.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate?
The IUPAC name of N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate (CID 139085939) is N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate.
What is the SMILES notation for N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate?
The canonical SMILES for N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate is CC(C)(C)C(=O)Nc1cccc(N)[nH+]1.O=C([O-])c1ccccc1.
What is the InChIKey of N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate?
The InChIKey is OFELMMLBXDFEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O.C7H6O2/c1-10(2,3)9(14)13-8-6-4-5-7(11)12-8;8-7(9)6-4-2-1-3-5-6/h4-6H,1-3H3,(H3,11,12,13,14);1-5H,(H,8,9).
What are the key properties of N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate?
N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate has a molecular weight of 315.37 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminopyridin-1-ium-2-yl)-2,2-dimethylpropanamide benzoate is sourced from PubChem (CID 139085939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).