bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid

C26H40N6O6 — CID 173389580

IUPACbis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid
SMILESCCCN1CCC=C(c2nc(CC)no2)C1.CCCN1CCC=C(c2nc(CC)no2)C1.O=C(O)C(=O)O
InChIInChI=1S/2C12H19N3O.C2H2O4/c2*1-3-7-15-8-5-6-10(9-15)12-13-11(4-2)14-16-12;3-1(4)2(5)6/h2*6H,3-5,7-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJCPVEEMPUUIDOV-UHFFFAOYSA-N
MW532.64 g/mol
LogP3.42
Rot. Bonds8

About bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid

bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid (PubChem CID 173389580) has the molecular formula C26H40N6O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid.

Molecular Properties

Compound Namebis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid
PubChem CID173389580
Molecular FormulaC26H40N6O6
Molecular Weight532.64 g/mol
Exact Mass532.30
IUPAC Namebis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid
SMILESCCCN1CCC=C(c2nc(CC)no2)C1.CCCN1CCC=C(c2nc(CC)no2)C1.O=C(O)C(=O)O
InChIInChI=1S/2C12H19N3O.C2H2O4/c2*1-3-7-15-8-5-6-10(9-15)12-13-11(4-2)14-16-12;3-1(4)2(5)6/h2*6H,3-5,7-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJCPVEEMPUUIDOV-UHFFFAOYSA-N
XLogP3.42
TPSA158.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid?
The IUPAC name of bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid (CID 173389580) is bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid.
What is the SMILES notation for bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid?
The canonical SMILES for bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid is CCCN1CCC=C(c2nc(CC)no2)C1.CCCN1CCC=C(c2nc(CC)no2)C1.O=C(O)C(=O)O.
What is the InChIKey of bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid?
The InChIKey is JCPVEEMPUUIDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19N3O.C2H2O4/c2*1-3-7-15-8-5-6-10(9-15)12-13-11(4-2)14-16-12;3-1(4)2(5)6/h2*6H,3-5,7-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid?
bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid has a molecular weight of 532.64 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyl-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole);oxalic acid is sourced from PubChem (CID 173389580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).