1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium

C9H19N2O+ — CID 123791277

IUPAC1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium
SMILESC[N+]1(C)CCN(C2COC2)CC1
InChIInChI=1S/C9H19N2O/c1-11(2)5-3-10(4-6-11)9-7-12-8-9/h9H,3-8H2,1-2H3/q+1
InChIKeyAAWQLCBDMRUQAK-UHFFFAOYSA-N
MW171.26 g/mol
LogP-0.22
Rot. Bonds1

About 1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium

1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium (PubChem CID 123791277) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is 1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium
PubChem CID123791277
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Name1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium
SMILESC[N+]1(C)CCN(C2COC2)CC1
InChIInChI=1S/C9H19N2O/c1-11(2)5-3-10(4-6-11)9-7-12-8-9/h9H,3-8H2,1-2H3/q+1
InChIKeyAAWQLCBDMRUQAK-UHFFFAOYSA-N
XLogP-0.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 5-0.22
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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Related Compounds

N-(2-Dimethylaminoethyl)morpholine
CID 78091
1-(2-Methoxyethyl)-4-(3-methoxypropyl)-2-methylpiperazine
CID 53597913
1-(2-Ethoxyethyl)-4-(2-methoxyethyl)-2-methylpiperazine
CID 53609471
N,N-diethyl-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanamine
CID 68265802
2-Ethyl-1-(2-methoxyethyl)-4-(3-methoxypropyl)piperazine
CID 53600163
1,4-Bis(2-methoxyethyl)piperazine
CID 13598995
1-Propan-2-yl-4-[2-(trifluoromethoxy)ethyl]piperazine
CID 124199559
1-Ethyl-2-fluoro-4-(oxetan-3-yl)piperazine
CID 166090608
1-(2,2-Dimethylpropyl)-2-fluoro-4-(oxetan-3-yl)piperazine
CID 168833186
Ethane;1-propan-2-yl-4-[2-(trifluoromethoxy)ethyl]piperazine
CID 170709319
1-(Azetidin-3-yl)-4-(2-methoxyethyl)piperazine
CID 66204108
4-Methyl-4-propan-2-ylmorpholin-4-ium
CID 429495

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium?
The IUPAC name of 1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium (CID 123791277) is 1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium.
What is the SMILES notation for 1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium?
The canonical SMILES for 1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium is C[N+]1(C)CCN(C2COC2)CC1.
What is the InChIKey of 1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium?
The InChIKey is AAWQLCBDMRUQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O/c1-11(2)5-3-10(4-6-11)9-7-12-8-9/h9H,3-8H2,1-2H3/q+1.
What are the key properties of 1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium?
1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium has a molecular weight of 171.26 g/mol, XLogP of -0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium is sourced from PubChem (CID 123791277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).