4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium

C17H21N3O2 — CID 58823768

IUPAC4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium
SMILESCN1CC[N+]([O-])(c2ccc(OCc3ccncc3)cc2)CC1
InChIInChI=1S/C17H21N3O2/c1-19-10-12-20(21,13-11-19)16-2-4-17(5-3-16)22-14-15-6-8-18-9-7-15/h2-9H,10-14H2,1H3
InChIKeyXOBFSFIXXFBFDL-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.41
Rot. Bonds4

About 4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium

4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium (PubChem CID 58823768) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium.

Molecular Properties

Compound Name4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium
PubChem CID58823768
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium
SMILESCN1CC[N+]([O-])(c2ccc(OCc3ccncc3)cc2)CC1
InChIInChI=1S/C17H21N3O2/c1-19-10-12-20(21,13-11-19)16-2-4-17(5-3-16)22-14-15-6-8-18-9-7-15/h2-9H,10-14H2,1H3
InChIKeyXOBFSFIXXFBFDL-UHFFFAOYSA-N
XLogP2.41
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium?
The IUPAC name of 4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium (CID 58823768) is 4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium.
What is the SMILES notation for 4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium?
The canonical SMILES for 4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium is CN1CC[N+]([O-])(c2ccc(OCc3ccncc3)cc2)CC1.
What is the InChIKey of 4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium?
The InChIKey is XOBFSFIXXFBFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-10-12-20(21,13-11-19)16-2-4-17(5-3-16)22-14-15-6-8-18-9-7-15/h2-9H,10-14H2,1H3.
What are the key properties of 4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium?
4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium has a molecular weight of 299.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxido-1-[4-(pyridin-4-ylmethoxy)phenyl]piperazin-1-ium is sourced from PubChem (CID 58823768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).