2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide

C9H18N3O+ — CID 18984447

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide
SMILESCNC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C9H17N3O/c1-10-9(13)8-12-5-2-11(3-6-12)4-7-12/h2-8H2,1H3/p+1
InChIKeyFLJUBSNLLWYDPW-UHFFFAOYSA-O
MW184.26 g/mol
LogP-1.12
Rot. Bonds2

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide (PubChem CID 18984447) has the molecular formula C9H18N3O+ and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide
PubChem CID18984447
Molecular FormulaC9H18N3O+
Molecular Weight184.26 g/mol
Exact Mass184.14
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide
SMILESCNC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C9H17N3O/c1-10-9(13)8-12-5-2-11(3-6-12)4-7-12/h2-8H2,1H3/p+1
InChIKeyFLJUBSNLLWYDPW-UHFFFAOYSA-O
XLogP-1.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide (CID 18984447) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide is CNC(=O)C[N+]12CCN(CC1)CC2.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide?
The InChIKey is FLJUBSNLLWYDPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N3O/c1-10-9(13)8-12-5-2-11(3-6-12)4-7-12/h2-8H2,1H3/p+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide has a molecular weight of 184.26 g/mol, XLogP of -1.12, 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)-N-methylacetamide is sourced from PubChem (CID 18984447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).