1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium

C11H23N2O+ — CID 58286636

IUPAC1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium
SMILESCC(C)N1CC[N+](C)(C2COC2)CC1
InChIInChI=1S/C11H23N2O/c1-10(2)12-4-6-13(3,7-5-12)11-8-14-9-11/h10-11H,4-9H2,1-3H3/q+1
InChIKeyFTCSICVIJGJHHS-UHFFFAOYSA-N
MW199.32 g/mol
LogP0.56
Rot. Bonds2

About 1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium

1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium (PubChem CID 58286636) has the molecular formula C11H23N2O+ and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium
PubChem CID58286636
Molecular FormulaC11H23N2O+
Molecular Weight199.32 g/mol
Exact Mass199.18
IUPAC Name1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium
SMILESCC(C)N1CC[N+](C)(C2COC2)CC1
InChIInChI=1S/C11H23N2O/c1-10(2)12-4-6-13(3,7-5-12)11-8-14-9-11/h10-11H,4-9H2,1-3H3/q+1
InChIKeyFTCSICVIJGJHHS-UHFFFAOYSA-N
XLogP0.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 50.56
H-Bond Donors ≤ 50
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-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium?
The IUPAC name of 1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium (CID 58286636) is 1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium.
What is the SMILES notation for 1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium?
The canonical SMILES for 1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium is CC(C)N1CC[N+](C)(C2COC2)CC1.
What is the InChIKey of 1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium?
The InChIKey is FTCSICVIJGJHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N2O/c1-10(2)12-4-6-13(3,7-5-12)11-8-14-9-11/h10-11H,4-9H2,1-3H3/q+1.
What are the key properties of 1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium?
1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium has a molecular weight of 199.32 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxetan-3-yl)-4-propan-2-ylpiperazin-1-ium is sourced from PubChem (CID 58286636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).