2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium

C12H14N6O6 — CID 10783183

IUPAC2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium
SMILESCCCc1c(-c2no[n+]([O-])c2-c2no[n+]([O-])c2CCC)no[n+]1[O-]
InChIInChI=1S/C12H14N6O6/c1-3-5-7-9(13-22-16(7)19)11-12(18(21)24-15-11)10-8(6-4-2)17(20)23-14-10/h3-6H2,1-2H3
InChIKeyHSDARITXYOEUEA-UHFFFAOYSA-N
MW338.28 g/mol
LogP-0.21
Rot. Bonds6

About 2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium

2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium (PubChem CID 10783183) has the molecular formula C12H14N6O6 and a molecular weight of 338.28 g/mol. Its IUPAC name is 2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium
PubChem CID10783183
Molecular FormulaC12H14N6O6
Molecular Weight338.28 g/mol
Exact Mass338.10
IUPAC Name2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium
SMILESCCCc1c(-c2no[n+]([O-])c2-c2no[n+]([O-])c2CCC)no[n+]1[O-]
InChIInChI=1S/C12H14N6O6/c1-3-5-7-9(13-22-16(7)19)11-12(18(21)24-15-11)10-8(6-4-2)17(20)23-14-10/h3-6H2,1-2H3
InChIKeyHSDARITXYOEUEA-UHFFFAOYSA-N
XLogP-0.21
TPSA158.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium?
The IUPAC name of 2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium (CID 10783183) is 2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium is CCCc1c(-c2no[n+]([O-])c2-c2no[n+]([O-])c2CCC)no[n+]1[O-].
What is the InChIKey of 2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium?
The InChIKey is HSDARITXYOEUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O6/c1-3-5-7-9(13-22-16(7)19)11-12(18(21)24-15-11)10-8(6-4-2)17(20)23-14-10/h3-6H2,1-2H3.
What are the key properties of 2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium?
2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium has a molecular weight of 338.28 g/mol, XLogP of -0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-3,4-bis(5-oxido-4-propyl-1,2,5-oxadiazol-5-ium-3-yl)-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 10783183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).