4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide

C8H17N3O+2 — CID 57271942

IUPAC4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide
SMILESC[N+]12CC[N+](C(N)=O)(CC1)CC2
InChIInChI=1S/C8H16N3O/c1-10-2-5-11(6-3-10,7-4-10)8(9)12/h2-7H2,1H3,(H-,9,12)/q+1/p+1
InChIKeyQTYJWRJYXHQSGV-UHFFFAOYSA-O
MW171.24 g/mol
LogP-0.64
Rot. Bonds

About 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide

4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide (PubChem CID 57271942) has the molecular formula C8H17N3O+2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide
PubChem CID57271942
Molecular FormulaC8H17N3O+2
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide
SMILESC[N+]12CC[N+](C(N)=O)(CC1)CC2
InChIInChI=1S/C8H16N3O/c1-10-2-5-11(6-3-10,7-4-10)8(9)12/h2-7H2,1H3,(H-,9,12)/q+1/p+1
InChIKeyQTYJWRJYXHQSGV-UHFFFAOYSA-O
XLogP-0.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.64
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 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide (CID 57271942) is 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide is C[N+]12CC[N+](C(N)=O)(CC1)CC2.
What is the InChIKey of 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is QTYJWRJYXHQSGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N3O/c1-10-2-5-11(6-3-10,7-4-10)8(9)12/h2-7H2,1H3,(H-,9,12)/q+1/p+1.
What are the key properties of 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide?
4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 171.24 g/mol, XLogP of -0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 57271942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).