2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C13H20N3O3S+ — CID 8864354

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(C)c1cc[n+](CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19N3O3S/c1-15(2)12-3-6-16(7-4-12)9-13(17)14-11-5-8-20(18,19)10-11/h3-4,6-7,11H,5,8-10H2,1-2H3/p+1/t11-/m1/s1
InChIKeyNEJMTRJBACYXCG-LLVKDONJSA-O
MW298.39 g/mol
LogP-0.66
Rot. Bonds4

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 8864354) has the molecular formula C13H20N3O3S+ and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID8864354
Molecular FormulaC13H20N3O3S+
Molecular Weight298.39 g/mol
Exact Mass298.12
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCN(C)c1cc[n+](CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H19N3O3S/c1-15(2)12-3-6-16(7-4-12)9-13(17)14-11-5-8-20(18,19)10-11/h3-4,6-7,11H,5,8-10H2,1-2H3/p+1/t11-/m1/s1
InChIKeyNEJMTRJBACYXCG-LLVKDONJSA-O
XLogP-0.66
TPSA70.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8876872
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876318
2-[[4-(dimethylamino)phenyl]methylcarbamoyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51961749
3-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51240308
N-[(3S)-1,1-dioxothiolan-3-yl]-2-iodoacetamide
CID 9196310
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51170978
2-[benzhydryl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 27071721
2-[(2,4-dichlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9196797
2-[N-(dimethylsulfamoyl)-4-methylanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 50807992
2-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111143376

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 8864354) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CN(C)c1cc[n+](CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is NEJMTRJBACYXCG-LLVKDONJSA-O. The full InChI is InChI=1S/C13H19N3O3S/c1-15(2)12-3-6-16(7-4-12)9-13(17)14-11-5-8-20(18,19)10-11/h3-4,6-7,11H,5,8-10H2,1-2H3/p+1/t11-/m1/s1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 298.39 g/mol, XLogP of -0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 8864354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).