2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

C10H21N3O+2 — CID 20668354

IUPAC2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESCC[N+]12CC[N+](CC(N)=O)(CC1)CC2
InChIInChI=1S/C10H20N3O/c1-2-12-3-6-13(7-4-12,8-5-12)9-10(11)14/h2-9H2,1H3,(H-,11,14)/q+1/p+1
InChIKeyJENAVMLWEGWXGD-UHFFFAOYSA-O
MW199.30 g/mol
LogP-0.85
Rot. Bonds3

About 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (PubChem CID 20668354) has the molecular formula C10H21N3O+2 and a molecular weight of 199.30 g/mol. Its IUPAC name is 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.

Molecular Properties

Compound Name2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
PubChem CID20668354
Molecular FormulaC10H21N3O+2
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESCC[N+]12CC[N+](CC(N)=O)(CC1)CC2
InChIInChI=1S/C10H20N3O/c1-2-12-3-6-13(7-4-12,8-5-12)9-10(11)14/h2-9H2,1H3,(H-,11,14)/q+1/p+1
InChIKeyJENAVMLWEGWXGD-UHFFFAOYSA-O
XLogP-0.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The IUPAC name of 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (CID 20668354) is 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.
What is the SMILES notation for 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The canonical SMILES for 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is CC[N+]12CC[N+](CC(N)=O)(CC1)CC2.
What is the InChIKey of 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The InChIKey is JENAVMLWEGWXGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N3O/c1-2-12-3-6-13(7-4-12,8-5-12)9-10(11)14/h2-9H2,1H3,(H-,11,14)/q+1/p+1.
What are the key properties of 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide has a molecular weight of 199.30 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is sourced from PubChem (CID 20668354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).