2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one

C9H19N2O+ — CID 7018030

IUPAC2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC[NH2+]CC1
InChIInChI=1S/C9H18N2O/c1-9(2,3)8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/p+1
InChIKeyFPXOBQQMHSMJMN-UHFFFAOYSA-O
MW171.26 g/mol
LogP-0.56
Rot. Bonds

About 2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one

2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one (PubChem CID 7018030) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is 2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one
PubChem CID7018030
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Name2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC[NH2+]CC1
InChIInChI=1S/C9H18N2O/c1-9(2,3)8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/p+1
InChIKeyFPXOBQQMHSMJMN-UHFFFAOYSA-O
XLogP-0.56
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one?
The IUPAC name of 2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one (CID 7018030) is 2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one?
The canonical SMILES for 2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one is CC(C)(C)C(=O)N1CC[NH2+]CC1.
What is the InChIKey of 2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one?
The InChIKey is FPXOBQQMHSMJMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O/c1-9(2,3)8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/p+1.
What are the key properties of 2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one?
2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one has a molecular weight of 171.26 g/mol, XLogP of -0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-piperazin-4-ium-1-ylpropan-1-one is sourced from PubChem (CID 7018030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).