3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole

C8H15N3O+2 — CID 7061658

IUPAC3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole
SMILESc1cc(C[NH+]2CC[NH2+]CC2)no1
InChIInChI=1S/C8H13N3O/c1-6-12-10-8(1)7-11-4-2-9-3-5-11/h1,6,9H,2-5,7H2/p+2
InChIKeyVJMTXOUUYNPWLF-UHFFFAOYSA-P
MW169.23 g/mol
LogP-2.36
Rot. Bonds2

About 3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole

3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole (PubChem CID 7061658) has the molecular formula C8H15N3O+2 and a molecular weight of 169.23 g/mol. Its IUPAC name is 3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole
PubChem CID7061658
Molecular FormulaC8H15N3O+2
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole
SMILESc1cc(C[NH+]2CC[NH2+]CC2)no1
InChIInChI=1S/C8H13N3O/c1-6-12-10-8(1)7-11-4-2-9-3-5-11/h1,6,9H,2-5,7H2/p+2
InChIKeyVJMTXOUUYNPWLF-UHFFFAOYSA-P
XLogP-2.36
TPSA47.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-2.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole?
The IUPAC name of 3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole (CID 7061658) is 3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole.
What is the SMILES notation for 3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole?
The canonical SMILES for 3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole is c1cc(C[NH+]2CC[NH2+]CC2)no1.
What is the InChIKey of 3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole?
The InChIKey is VJMTXOUUYNPWLF-UHFFFAOYSA-P. The full InChI is InChI=1S/C8H13N3O/c1-6-12-10-8(1)7-11-4-2-9-3-5-11/h1,6,9H,2-5,7H2/p+2.
What are the key properties of 3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole?
3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole has a molecular weight of 169.23 g/mol, XLogP of -2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazine-1,4-diium-1-ylmethyl)-1,2-oxazole is sourced from PubChem (CID 7061658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).