3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione

C11H19N2O2+ — CID 7159732

IUPAC3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=CN1CC[NH+](C)CC1)C(C)=O
InChIInChI=1S/C11H18N2O2/c1-9(14)11(10(2)15)8-13-6-4-12(3)5-7-13/h8H,4-7H2,1-3H3/p+1
InChIKeyMHMHZLMKXUGQCT-UHFFFAOYSA-O
MW211.28 g/mol
LogP-1.12
Rot. Bonds3

About 3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione

3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione (PubChem CID 7159732) has the molecular formula C11H19N2O2+ and a molecular weight of 211.28 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione
PubChem CID7159732
Molecular FormulaC11H19N2O2+
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione
SMILESCC(=O)C(=CN1CC[NH+](C)CC1)C(C)=O
InChIInChI=1S/C11H18N2O2/c1-9(14)11(10(2)15)8-13-6-4-12(3)5-7-13/h8H,4-7H2,1-3H3/p+1
InChIKeyMHMHZLMKXUGQCT-UHFFFAOYSA-O
XLogP-1.12
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione?
The IUPAC name of 3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione (CID 7159732) is 3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione is CC(=O)C(=CN1CC[NH+](C)CC1)C(C)=O.
What is the InChIKey of 3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione?
The InChIKey is MHMHZLMKXUGQCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N2O2/c1-9(14)11(10(2)15)8-13-6-4-12(3)5-7-13/h8H,4-7H2,1-3H3/p+1.
What are the key properties of 3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione?
3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione has a molecular weight of 211.28 g/mol, XLogP of -1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-4-ium-1-yl)methylidene]pentane-2,4-dione is sourced from PubChem (CID 7159732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).