(2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium

C13H21N8O2+ — CID 147777945

IUPAC(2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium
SMILES[H]/N=C(\N=N\[NH2+]CC(=O)OCC)c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C13H20N8O2/c1-2-23-12(22)9-18-20-19-13(14)10-7-17-11(8-16-10)21-5-3-15-4-6-21/h7-8,15H,2-6,9H2,1H3,(H2,14,18,19)/p+1
InChIKeyHHFFPKLALNSWDE-UHFFFAOYSA-O
MW321.37 g/mol
LogP-1.29
Rot. Bonds6

About (2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium

(2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium (PubChem CID 147777945) has the molecular formula C13H21N8O2+ and a molecular weight of 321.37 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium
PubChem CID147777945
Molecular FormulaC13H21N8O2+
Molecular Weight321.37 g/mol
Exact Mass321.18
IUPAC Name(2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium
SMILES[H]/N=C(\N=N\[NH2+]CC(=O)OCC)c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C13H20N8O2/c1-2-23-12(22)9-18-20-19-13(14)10-7-17-11(8-16-10)21-5-3-15-4-6-21/h7-8,15H,2-6,9H2,1H3,(H2,14,18,19)/p+1
InChIKeyHHFFPKLALNSWDE-UHFFFAOYSA-O
XLogP-1.29
TPSA132.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium?
The IUPAC name of (2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium (CID 147777945) is (2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium is [H]/N=C(\N=N\[NH2+]CC(=O)OCC)c1cnc(N2CCNCC2)cn1.
What is the InChIKey of (2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium?
The InChIKey is HHFFPKLALNSWDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N8O2/c1-2-23-12(22)9-18-20-19-13(14)10-7-17-11(8-16-10)21-5-3-15-4-6-21/h7-8,15H,2-6,9H2,1H3,(H2,14,18,19)/p+1.
What are the key properties of (2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium?
(2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium has a molecular weight of 321.37 g/mol, XLogP of -1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-[(5-piperazin-1-ylpyrazine-2-carboximidoyl)diazenyl]azanium is sourced from PubChem (CID 147777945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).