4-(diacetylamino)pent-2-ynyl-trimethylazanium

C12H21N2O2+ — CID 14025473

IUPAC4-(diacetylamino)pent-2-ynyl-trimethylazanium
SMILESCC(=O)N(C(C)=O)C(C)C#CC[N+](C)(C)C
InChIInChI=1S/C12H21N2O2/c1-10(8-7-9-14(4,5)6)13(11(2)15)12(3)16/h10H,9H2,1-6H3/q+1
InChIKeyFFGSUKCAROYUJQ-UHFFFAOYSA-N
MW225.31 g/mol
LogP0.48
Rot. Bonds2

About 4-(diacetylamino)pent-2-ynyl-trimethylazanium

4-(diacetylamino)pent-2-ynyl-trimethylazanium (PubChem CID 14025473) has the molecular formula C12H21N2O2+ and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-(diacetylamino)pent-2-ynyl-trimethylazanium.

Molecular Properties

Compound Name4-(diacetylamino)pent-2-ynyl-trimethylazanium
PubChem CID14025473
Molecular FormulaC12H21N2O2+
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name4-(diacetylamino)pent-2-ynyl-trimethylazanium
SMILESCC(=O)N(C(C)=O)C(C)C#CC[N+](C)(C)C
InChIInChI=1S/C12H21N2O2/c1-10(8-7-9-14(4,5)6)13(11(2)15)12(3)16/h10H,9H2,1-6H3/q+1
InChIKeyFFGSUKCAROYUJQ-UHFFFAOYSA-N
XLogP0.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(diacetylamino)pent-2-ynyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(diacetylamino)pent-2-ynyl-trimethylazanium?
The IUPAC name of 4-(diacetylamino)pent-2-ynyl-trimethylazanium (CID 14025473) is 4-(diacetylamino)pent-2-ynyl-trimethylazanium.
What is the SMILES notation for 4-(diacetylamino)pent-2-ynyl-trimethylazanium?
The canonical SMILES for 4-(diacetylamino)pent-2-ynyl-trimethylazanium is CC(=O)N(C(C)=O)C(C)C#CC[N+](C)(C)C.
What is the InChIKey of 4-(diacetylamino)pent-2-ynyl-trimethylazanium?
The InChIKey is FFGSUKCAROYUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O2/c1-10(8-7-9-14(4,5)6)13(11(2)15)12(3)16/h10H,9H2,1-6H3/q+1.
What are the key properties of 4-(diacetylamino)pent-2-ynyl-trimethylazanium?
4-(diacetylamino)pent-2-ynyl-trimethylazanium has a molecular weight of 225.31 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diacetylamino)pent-2-ynyl-trimethylazanium is sourced from PubChem (CID 14025473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).