2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide

C8H16IN3O — CID 18510468

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide
SMILESNC(=O)C[N+]12CCN(CC1)CC2.[I-]
InChIInChI=1S/C8H15N3O.HI/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;/h1-7H2,(H-,9,12);1H
InChIKeyMWVNHVOIEDFHHV-UHFFFAOYSA-N
MW297.14 g/mol
LogP-4.38
Rot. Bonds2

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide (PubChem CID 18510468) has the molecular formula C8H16IN3O and a molecular weight of 297.14 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide
PubChem CID18510468
Molecular FormulaC8H16IN3O
Molecular Weight297.14 g/mol
Exact Mass297.03
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide
SMILESNC(=O)C[N+]12CCN(CC1)CC2.[I-]
InChIInChI=1S/C8H15N3O.HI/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;/h1-7H2,(H-,9,12);1H
InChIKeyMWVNHVOIEDFHHV-UHFFFAOYSA-N
XLogP-4.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 5-4.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide (CID 18510468) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide is NC(=O)C[N+]12CCN(CC1)CC2.[I-].
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide?
The InChIKey is MWVNHVOIEDFHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O.HI/c9-8(12)7-11-4-1-10(2-5-11)3-6-11;/h1-7H2,(H-,9,12);1H.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide has a molecular weight of 297.14 g/mol, XLogP of -4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide is sourced from PubChem (CID 18510468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).