2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide

C16H32N4O2+2 — CID 2394974

IUPAC2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[N+]12CC[N+](CC(=O)NC(C)C)(CC1)CC2
InChIInChI=1S/C16H30N4O2/c1-13(2)17-15(21)11-19-5-8-20(9-6-19,10-7-19)12-16(22)18-14(3)4/h13-14H,5-12H2,1-4H3/p+2
InChIKeyWOBHNABGQYDJJY-UHFFFAOYSA-P
MW312.46 g/mol
LogP-0.30
Rot. Bonds6

About 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide

2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide (PubChem CID 2394974) has the molecular formula C16H32N4O2+2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide
PubChem CID2394974
Molecular FormulaC16H32N4O2+2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Name2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[N+]12CC[N+](CC(=O)NC(C)C)(CC1)CC2
InChIInChI=1S/C16H30N4O2/c1-13(2)17-15(21)11-19-5-8-20(9-6-19,10-7-19)12-16(22)18-14(3)4/h13-14H,5-12H2,1-4H3/p+2
InChIKeyWOBHNABGQYDJJY-UHFFFAOYSA-P
XLogP-0.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
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-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide (CID 2394974) is 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)C[N+]12CC[N+](CC(=O)NC(C)C)(CC1)CC2.
What is the InChIKey of 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide?
The InChIKey is WOBHNABGQYDJJY-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H30N4O2/c1-13(2)17-15(21)11-19-5-8-20(9-6-19,10-7-19)12-16(22)18-14(3)4/h13-14H,5-12H2,1-4H3/p+2.
What are the key properties of 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide?
2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide has a molecular weight of 312.46 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 2394974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).