1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one

C10H19N2O+ — CID 59362017

IUPAC1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one
SMILESC=CCC(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C10H19N2O/c1-4-5-10(13)11-6-8-12(2,3)9-7-11/h4H,1,5-9H2,2-3H3/q+1
InChIKeyWVDHYMUQVBYWPA-UHFFFAOYSA-N
MW183.27 g/mol
LogP0.48
Rot. Bonds2

About 1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one

1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one (PubChem CID 59362017) has the molecular formula C10H19N2O+ and a molecular weight of 183.27 g/mol. Its IUPAC name is 1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one
PubChem CID59362017
Molecular FormulaC10H19N2O+
Molecular Weight183.27 g/mol
Exact Mass183.15
IUPAC Name1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one
SMILESC=CCC(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C10H19N2O/c1-4-5-10(13)11-6-8-12(2,3)9-7-11/h4H,1,5-9H2,2-3H3/q+1
InChIKeyWVDHYMUQVBYWPA-UHFFFAOYSA-N
XLogP0.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one?
The IUPAC name of 1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one (CID 59362017) is 1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one.
What is the SMILES notation for 1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one?
The canonical SMILES for 1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one is C=CCC(=O)N1CC[N+](C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one?
The InChIKey is WVDHYMUQVBYWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2O/c1-4-5-10(13)11-6-8-12(2,3)9-7-11/h4H,1,5-9H2,2-3H3/q+1.
What are the key properties of 1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one?
1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one has a molecular weight of 183.27 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpiperazin-4-ium-1-yl)but-3-en-1-one is sourced from PubChem (CID 59362017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).