N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide

C15H17N3O2 — CID 166446344

IUPACN-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide
SMILESCC(=O)N[C@@H](c1ccc(C)nc1)c1ccc(C)[n+]([O-])c1
InChIInChI=1S/C15H17N3O2/c1-10-4-6-13(8-16-10)15(17-12(3)19)14-7-5-11(2)18(20)9-14/h4-9,15H,1-3H3,(H,17,19)/t15-/m0/s1
InChIKeyBVQVWMXCCRJCJJ-HNNXBMFYSA-N
MW271.32 g/mol
LogP1.56
Rot. Bonds3

About N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide

N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide (PubChem CID 166446344) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide
PubChem CID166446344
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide
SMILESCC(=O)N[C@@H](c1ccc(C)nc1)c1ccc(C)[n+]([O-])c1
InChIInChI=1S/C15H17N3O2/c1-10-4-6-13(8-16-10)15(17-12(3)19)14-7-5-11(2)18(20)9-14/h4-9,15H,1-3H3,(H,17,19)/t15-/m0/s1
InChIKeyBVQVWMXCCRJCJJ-HNNXBMFYSA-N
XLogP1.56
TPSA68.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide?
The IUPAC name of N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide (CID 166446344) is N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide.
What is the SMILES notation for N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide?
The canonical SMILES for N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide is CC(=O)N[C@@H](c1ccc(C)nc1)c1ccc(C)[n+]([O-])c1.
What is the InChIKey of N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide?
The InChIKey is BVQVWMXCCRJCJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-4-6-13(8-16-10)15(17-12(3)19)14-7-5-11(2)18(20)9-14/h4-9,15H,1-3H3,(H,17,19)/t15-/m0/s1.
What are the key properties of N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide?
N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide has a molecular weight of 271.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(6-methyl-1-oxidopyridin-1-ium-3-yl)-(6-methyl-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 166446344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).