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

C9H18ClN3O — CID 18984479

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride
SMILESCNC(=O)C[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C9H17N3O.ClH/c1-10-9(13)8-12-5-2-11(3-6-12)4-7-12;/h2-8H2,1H3;1H
InChIKeyWLZMZSNNBHCXOY-UHFFFAOYSA-N
MW219.72 g/mol
LogP-4.12
Rot. Bonds2

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

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride (PubChem CID 18984479) has the molecular formula C9H18ClN3O and a molecular weight of 219.72 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride
PubChem CID18984479
Molecular FormulaC9H18ClN3O
Molecular Weight219.72 g/mol
Exact Mass219.11
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride
SMILESCNC(=O)C[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C9H17N3O.ClH/c1-10-9(13)8-12-5-2-11(3-6-12)4-7-12;/h2-8H2,1H3;1H
InChIKeyWLZMZSNNBHCXOY-UHFFFAOYSA-N
XLogP-4.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.72
LogP ≤ 5-4.12
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 chloride?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride (CID 18984479) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride is CNC(=O)C[N+]12CCN(CC1)CC2.[Cl-].
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride?
The InChIKey is WLZMZSNNBHCXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O.ClH/c1-10-9(13)8-12-5-2-11(3-6-12)4-7-12;/h2-8H2,1H3;1H.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride has a molecular weight of 219.72 g/mol, XLogP of -4.12, 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 chloride is sourced from PubChem (CID 18984479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).