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

C11H19N2O2+ — CID 14025471

IUPAC4-(diacetylamino)but-2-ynyl-trimethylazanium
SMILESCC(=O)N(CC#CC[N+](C)(C)C)C(C)=O
InChIInChI=1S/C11H19N2O2/c1-10(14)12(11(2)15)8-6-7-9-13(3,4)5/h8-9H2,1-5H3/q+1
InChIKeyDNDHXCPPBLEXGW-UHFFFAOYSA-N
MW211.28 g/mol
LogP0.09
Rot. Bonds2

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

4-(diacetylamino)but-2-ynyl-trimethylazanium (PubChem CID 14025471) has the molecular formula C11H19N2O2+ and a molecular weight of 211.28 g/mol. Its IUPAC name is 4-(diacetylamino)but-2-ynyl-trimethylazanium.

Molecular Properties

Compound Name4-(diacetylamino)but-2-ynyl-trimethylazanium
PubChem CID14025471
Molecular FormulaC11H19N2O2+
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name4-(diacetylamino)but-2-ynyl-trimethylazanium
SMILESCC(=O)N(CC#CC[N+](C)(C)C)C(C)=O
InChIInChI=1S/C11H19N2O2/c1-10(14)12(11(2)15)8-6-7-9-13(3,4)5/h8-9H2,1-5H3/q+1
InChIKeyDNDHXCPPBLEXGW-UHFFFAOYSA-N
XLogP0.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 50.09
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diacetylamino)but-2-ynyl-trimethylazanium?
The IUPAC name of 4-(diacetylamino)but-2-ynyl-trimethylazanium (CID 14025471) is 4-(diacetylamino)but-2-ynyl-trimethylazanium.
What is the SMILES notation for 4-(diacetylamino)but-2-ynyl-trimethylazanium?
The canonical SMILES for 4-(diacetylamino)but-2-ynyl-trimethylazanium is CC(=O)N(CC#CC[N+](C)(C)C)C(C)=O.
What is the InChIKey of 4-(diacetylamino)but-2-ynyl-trimethylazanium?
The InChIKey is DNDHXCPPBLEXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O2/c1-10(14)12(11(2)15)8-6-7-9-13(3,4)5/h8-9H2,1-5H3/q+1.
What are the key properties of 4-(diacetylamino)but-2-ynyl-trimethylazanium?
4-(diacetylamino)but-2-ynyl-trimethylazanium has a molecular weight of 211.28 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diacetylamino)but-2-ynyl-trimethylazanium is sourced from PubChem (CID 14025471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).