1-(1-methylpiperazin-1-ium-1-yl)propan-2-one

C8H17N2O+ — CID 20802819

IUPAC1-(1-methylpiperazin-1-ium-1-yl)propan-2-one
SMILESCC(=O)C[N+]1(C)CCNCC1
InChIInChI=1S/C8H17N2O/c1-8(11)7-10(2)5-3-9-4-6-10/h9H,3-7H2,1-2H3/q+1
InChIKeyDPNKOJMNMHVIOV-UHFFFAOYSA-N
MW157.24 g/mol
LogP-0.37
Rot. Bonds2

About 1-(1-methylpiperazin-1-ium-1-yl)propan-2-one

1-(1-methylpiperazin-1-ium-1-yl)propan-2-one (PubChem CID 20802819) has the molecular formula C8H17N2O+ and a molecular weight of 157.24 g/mol. Its IUPAC name is 1-(1-methylpiperazin-1-ium-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-methylpiperazin-1-ium-1-yl)propan-2-one
PubChem CID20802819
Molecular FormulaC8H17N2O+
Molecular Weight157.24 g/mol
Exact Mass157.13
IUPAC Name1-(1-methylpiperazin-1-ium-1-yl)propan-2-one
SMILESCC(=O)C[N+]1(C)CCNCC1
InChIInChI=1S/C8H17N2O/c1-8(11)7-10(2)5-3-9-4-6-10/h9H,3-7H2,1-2H3/q+1
InChIKeyDPNKOJMNMHVIOV-UHFFFAOYSA-N
XLogP-0.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 5-0.37
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-(1-methylpiperazin-1-ium-1-yl)propan-2-one?
The IUPAC name of 1-(1-methylpiperazin-1-ium-1-yl)propan-2-one (CID 20802819) is 1-(1-methylpiperazin-1-ium-1-yl)propan-2-one.
What is the SMILES notation for 1-(1-methylpiperazin-1-ium-1-yl)propan-2-one?
The canonical SMILES for 1-(1-methylpiperazin-1-ium-1-yl)propan-2-one is CC(=O)C[N+]1(C)CCNCC1.
What is the InChIKey of 1-(1-methylpiperazin-1-ium-1-yl)propan-2-one?
The InChIKey is DPNKOJMNMHVIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O/c1-8(11)7-10(2)5-3-9-4-6-10/h9H,3-7H2,1-2H3/q+1.
What are the key properties of 1-(1-methylpiperazin-1-ium-1-yl)propan-2-one?
1-(1-methylpiperazin-1-ium-1-yl)propan-2-one has a molecular weight of 157.24 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperazin-1-ium-1-yl)propan-2-one is sourced from PubChem (CID 20802819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).