1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone

C8H17N2O+ — CID 54094876

IUPAC1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone
SMILESCC(=O)[N+]1(C)CCN(C)CC1
InChIInChI=1S/C8H17N2O/c1-8(11)10(3)6-4-9(2)5-7-10/h4-7H2,1-3H3/q+1
InChIKeyMWKOESOWBJRBMC-UHFFFAOYSA-N
MW157.24 g/mol
LogP-0.08
Rot. Bonds

About 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone

1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone (PubChem CID 54094876) has the molecular formula C8H17N2O+ and a molecular weight of 157.24 g/mol. Its IUPAC name is 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone
PubChem CID54094876
Molecular FormulaC8H17N2O+
Molecular Weight157.24 g/mol
Exact Mass157.13
IUPAC Name1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone
SMILESCC(=O)[N+]1(C)CCN(C)CC1
InChIInChI=1S/C8H17N2O/c1-8(11)10(3)6-4-9(2)5-7-10/h4-7H2,1-3H3/q+1
InChIKeyMWKOESOWBJRBMC-UHFFFAOYSA-N
XLogP-0.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone (CID 54094876) is 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone is CC(=O)[N+]1(C)CCN(C)CC1.
What is the InChIKey of 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone?
The InChIKey is MWKOESOWBJRBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O/c1-8(11)10(3)6-4-9(2)5-7-10/h4-7H2,1-3H3/q+1.
What are the key properties of 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone?
1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone has a molecular weight of 157.24 g/mol, XLogP of -0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylpiperazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 54094876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).