4-(butanoylamino)but-2-ynyl-diethylazanium chloride

C12H23ClN2O — CID 28086

IUPAC4-(butanoylamino)but-2-ynyl-diethylazanium chloride
SMILESCCCC(=O)NCC#CC[NH+](CC)CC.[Cl-]
InChIInChI=1S/C12H22N2O.ClH/c1-4-9-12(15)13-10-7-8-11-14(5-2)6-3;/h4-6,9-11H2,1-3H3,(H,13,15);1H
InChIKeyUWXUTRVHPNAABF-UHFFFAOYSA-N
MW246.78 g/mol
LogP-3.17
Rot. Bonds6

About 4-(butanoylamino)but-2-ynyl-diethylazanium chloride

4-(butanoylamino)but-2-ynyl-diethylazanium chloride (PubChem CID 28086) has the molecular formula C12H23ClN2O and a molecular weight of 246.78 g/mol. Its IUPAC name is 4-(butanoylamino)but-2-ynyl-diethylazanium chloride.

Molecular Properties

Compound Name4-(butanoylamino)but-2-ynyl-diethylazanium chloride
PubChem CID28086
Molecular FormulaC12H23ClN2O
Molecular Weight246.78 g/mol
Exact Mass246.15
IUPAC Name4-(butanoylamino)but-2-ynyl-diethylazanium chloride
SMILESCCCC(=O)NCC#CC[NH+](CC)CC.[Cl-]
InChIInChI=1S/C12H22N2O.ClH/c1-4-9-12(15)13-10-7-8-11-14(5-2)6-3;/h4-6,9-11H2,1-3H3,(H,13,15);1H
InChIKeyUWXUTRVHPNAABF-UHFFFAOYSA-N
XLogP-3.17
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 5-3.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butanoylamino)but-2-ynyl-diethylazanium chloride?
The IUPAC name of 4-(butanoylamino)but-2-ynyl-diethylazanium chloride (CID 28086) is 4-(butanoylamino)but-2-ynyl-diethylazanium chloride.
What is the SMILES notation for 4-(butanoylamino)but-2-ynyl-diethylazanium chloride?
The canonical SMILES for 4-(butanoylamino)but-2-ynyl-diethylazanium chloride is CCCC(=O)NCC#CC[NH+](CC)CC.[Cl-].
What is the InChIKey of 4-(butanoylamino)but-2-ynyl-diethylazanium chloride?
The InChIKey is UWXUTRVHPNAABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O.ClH/c1-4-9-12(15)13-10-7-8-11-14(5-2)6-3;/h4-6,9-11H2,1-3H3,(H,13,15);1H.
What are the key properties of 4-(butanoylamino)but-2-ynyl-diethylazanium chloride?
4-(butanoylamino)but-2-ynyl-diethylazanium chloride has a molecular weight of 246.78 g/mol, XLogP of -3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butanoylamino)but-2-ynyl-diethylazanium chloride is sourced from PubChem (CID 28086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).