dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium

C8H16N3O+ — CID 135276885

IUPACdimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)Cc1ncno1
InChIInChI=1S/C8H16N3O/c1-7(2)11(3,4)5-8-9-6-10-12-8/h6-7H,5H2,1-4H3/q+1
InChIKeyZTTVLHSRXANVAG-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.05
Rot. Bonds3

About dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium

dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium (PubChem CID 135276885) has the molecular formula C8H16N3O+ and a molecular weight of 170.24 g/mol. Its IUPAC name is dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium.

Molecular Properties

Compound Namedimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium
PubChem CID135276885
Molecular FormulaC8H16N3O+
Molecular Weight170.24 g/mol
Exact Mass170.13
IUPAC Namedimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)Cc1ncno1
InChIInChI=1S/C8H16N3O/c1-7(2)11(3,4)5-8-9-6-10-12-8/h6-7H,5H2,1-4H3/q+1
InChIKeyZTTVLHSRXANVAG-UHFFFAOYSA-N
XLogP1.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium?
The IUPAC name of dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium (CID 135276885) is dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium.
What is the SMILES notation for dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium?
The canonical SMILES for dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium is CC(C)[N+](C)(C)Cc1ncno1.
What is the InChIKey of dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium?
The InChIKey is ZTTVLHSRXANVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N3O/c1-7(2)11(3,4)5-8-9-6-10-12-8/h6-7H,5H2,1-4H3/q+1.
What are the key properties of dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium?
dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium has a molecular weight of 170.24 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(1,2,4-oxadiazol-5-ylmethyl)-propan-2-ylazanium is sourced from PubChem (CID 135276885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).