1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one

C9H19N2O+ — CID 20802815

IUPAC1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one
SMILESCC(=O)C[N+]1(C)CCN(C)CC1
InChIInChI=1S/C9H19N2O/c1-9(12)8-11(3)6-4-10(2)5-7-11/h4-8H2,1-3H3/q+1
InChIKeyTVQNKQQIPUKCED-UHFFFAOYSA-N
MW171.26 g/mol
LogP-0.03
Rot. Bonds2

About 1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one

1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one (PubChem CID 20802815) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is 1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one
PubChem CID20802815
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Name1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one
SMILESCC(=O)C[N+]1(C)CCN(C)CC1
InChIInChI=1S/C9H19N2O/c1-9(12)8-11(3)6-4-10(2)5-7-11/h4-8H2,1-3H3/q+1
InChIKeyTVQNKQQIPUKCED-UHFFFAOYSA-N
XLogP-0.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 5-0.03
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)propan-2-one?
The IUPAC name of 1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one (CID 20802815) is 1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one.
What is the SMILES notation for 1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one?
The canonical SMILES for 1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one is CC(=O)C[N+]1(C)CCN(C)CC1.
What is the InChIKey of 1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one?
The InChIKey is TVQNKQQIPUKCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O/c1-9(12)8-11(3)6-4-10(2)5-7-11/h4-8H2,1-3H3/q+1.
What are the key properties of 1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one?
1-(1,4-dimethylpiperazin-1-ium-1-yl)propan-2-one has a molecular weight of 171.26 g/mol, XLogP of -0.03, 2 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)propan-2-one is sourced from PubChem (CID 20802815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).