1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one

C9H19N2O+ — CID 21129700

IUPAC1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one
SMILESCC(=O)C[N+]1(C)CCC(N)CC1
InChIInChI=1S/C9H19N2O/c1-8(12)7-11(2)5-3-9(10)4-6-11/h9H,3-7,10H2,1-2H3/q+1
InChIKeyZALNLIAFTVOXII-UHFFFAOYSA-N
MW171.26 g/mol
LogP0.14
Rot. Bonds2

About 1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one

1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one (PubChem CID 21129700) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is 1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one
PubChem CID21129700
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Name1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one
SMILESCC(=O)C[N+]1(C)CCC(N)CC1
InChIInChI=1S/C9H19N2O/c1-8(12)7-11(2)5-3-9(10)4-6-11/h9H,3-7,10H2,1-2H3/q+1
InChIKeyZALNLIAFTVOXII-UHFFFAOYSA-N
XLogP0.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.14
H-Bond Donors ≤ 51
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-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one?
The IUPAC name of 1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one (CID 21129700) is 1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one.
What is the SMILES notation for 1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one?
The canonical SMILES for 1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one is CC(=O)C[N+]1(C)CCC(N)CC1.
What is the InChIKey of 1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one?
The InChIKey is ZALNLIAFTVOXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O/c1-8(12)7-11(2)5-3-9(10)4-6-11/h9H,3-7,10H2,1-2H3/q+1.
What are the key properties of 1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one?
1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one has a molecular weight of 171.26 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1-methylpiperidin-1-ium-1-yl)propan-2-one is sourced from PubChem (CID 21129700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).