1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium

C10H22N2O+2 — CID 21254458

IUPAC1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium
SMILESC[N+]1(C)CC[N+](C)(CC2CO2)CC1
InChIInChI=1S/C10H22N2O/c1-11(2)4-6-12(3,7-5-11)8-10-9-13-10/h10H,4-9H2,1-3H3/q+2
InChIKeyJEGRUGGQQAMHHB-UHFFFAOYSA-N
MW186.30 g/mol
LogP-0.08
Rot. Bonds2

About 1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium

1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium (PubChem CID 21254458) has the molecular formula C10H22N2O+2 and a molecular weight of 186.30 g/mol. Its IUPAC name is 1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium.

Molecular Properties

Compound Name1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium
PubChem CID21254458
Molecular FormulaC10H22N2O+2
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium
SMILESC[N+]1(C)CC[N+](C)(CC2CO2)CC1
InChIInChI=1S/C10H22N2O/c1-11(2)4-6-12(3,7-5-11)8-10-9-13-10/h10H,4-9H2,1-3H3/q+2
InChIKeyJEGRUGGQQAMHHB-UHFFFAOYSA-N
XLogP-0.08
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,4-Bis(2-oxiranylmethyl)piperazine
CID 98074
N-(2,3-Epoxypropyl)-N-methylmorpholinium chloride
CID 3016452
1-(2-Methoxyethyl)-4-(3-methoxypropyl)piperazine
CID 20426859
rac-(2R,6S)-2,6-dimethyl-4-[(oxiran-2-yl)methyl]morpholine
CID 104958525
Triethyl(oxiran-2-ylmethyl)azanium
CID 20187635
1,4-Bis(2-isopropoxyethyl)piperazine
CID 56737846
1-(Oxiran-2-ylmethyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 62968046
4-Methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium iodide
CID 24191082
2,6-Dimethyl-4-(oxiran-2-ylmethyl)morpholine
CID 235358
4-Methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium
CID 419879
Oxiranylmethyl-dipropyl-amine
CID 12401885
1-Methyl-4-(oxiran-2-ylmethyl)piperazine
CID 13364973

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium?
The IUPAC name of 1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium (CID 21254458) is 1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium.
What is the SMILES notation for 1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium?
The canonical SMILES for 1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium is C[N+]1(C)CC[N+](C)(CC2CO2)CC1.
What is the InChIKey of 1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium?
The InChIKey is JEGRUGGQQAMHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O/c1-11(2)4-6-12(3,7-5-11)8-10-9-13-10/h10H,4-9H2,1-3H3/q+2.
What are the key properties of 1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium?
1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium has a molecular weight of 186.30 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethyl-4-(oxiran-2-ylmethyl)piperazine-1,4-diium is sourced from PubChem (CID 21254458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).