triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide

C13H24BrN3O3 — CID 167575399

IUPACtriethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide
SMILESCC[N+](CC)(CC)CCC(=O)OCCc1ncno1.[Br-]
InChIInChI=1S/C13H24N3O3.BrH/c1-4-16(5-2,6-3)9-7-13(17)18-10-8-12-14-11-15-19-12;/h11H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeySZHTWPBZLPVCNP-UHFFFAOYSA-M
MW350.26 g/mol
LogP-1.57
Rot. Bonds9

About triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide

triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide (PubChem CID 167575399) has the molecular formula C13H24BrN3O3 and a molecular weight of 350.26 g/mol. Its IUPAC name is triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide.

Molecular Properties

Compound Nametriethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide
PubChem CID167575399
Molecular FormulaC13H24BrN3O3
Molecular Weight350.26 g/mol
Exact Mass349.10
IUPAC Nametriethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide
SMILESCC[N+](CC)(CC)CCC(=O)OCCc1ncno1.[Br-]
InChIInChI=1S/C13H24N3O3.BrH/c1-4-16(5-2,6-3)9-7-13(17)18-10-8-12-14-11-15-19-12;/h11H,4-10H2,1-3H3;1H/q+1;/p-1
InChIKeySZHTWPBZLPVCNP-UHFFFAOYSA-M
XLogP-1.57
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide?
The IUPAC name of triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide (CID 167575399) is triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide.
What is the SMILES notation for triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide?
The canonical SMILES for triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide is CC[N+](CC)(CC)CCC(=O)OCCc1ncno1.[Br-].
What is the InChIKey of triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide?
The InChIKey is SZHTWPBZLPVCNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24N3O3.BrH/c1-4-16(5-2,6-3)9-7-13(17)18-10-8-12-14-11-15-19-12;/h11H,4-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide?
triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide has a molecular weight of 350.26 g/mol, XLogP of -1.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-[2-(1,2,4-oxadiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide is sourced from PubChem (CID 167575399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).