5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate

C10H18N2O3 — CID 4605710

IUPAC5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate
SMILESC[NH+]1CCN(C(=O)CCCC(=O)[O-])CC1
InChIInChI=1S/C10H18N2O3/c1-11-5-7-12(8-6-11)9(13)3-2-4-10(14)15/h2-8H2,1H3,(H,14,15)
InChIKeyITHJVGXJNVDHIQ-UHFFFAOYSA-N
MW214.26 g/mol
LogP-2.74
Rot. Bonds4

About 5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate

5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate (PubChem CID 4605710) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate.

Molecular Properties

Compound Name5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate
PubChem CID4605710
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate
SMILESC[NH+]1CCN(C(=O)CCCC(=O)[O-])CC1
InChIInChI=1S/C10H18N2O3/c1-11-5-7-12(8-6-11)9(13)3-2-4-10(14)15/h2-8H2,1H3,(H,14,15)
InChIKeyITHJVGXJNVDHIQ-UHFFFAOYSA-N
XLogP-2.74
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-2.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate?
The IUPAC name of 5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate (CID 4605710) is 5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate.
What is the SMILES notation for 5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate?
The canonical SMILES for 5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate is C[NH+]1CCN(C(=O)CCCC(=O)[O-])CC1.
What is the InChIKey of 5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate?
The InChIKey is ITHJVGXJNVDHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-11-5-7-12(8-6-11)9(13)3-2-4-10(14)15/h2-8H2,1H3,(H,14,15).
What are the key properties of 5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate?
5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate has a molecular weight of 214.26 g/mol, XLogP of -2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-4-ium-1-yl)-5-oxopentanoate is sourced from PubChem (CID 4605710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).