2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

C11H23N3O+2 — CID 21364647

IUPAC2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESCC(C)[N+]12CC[N+](CC(N)=O)(CC1)CC2
InChIInChI=1S/C11H22N3O/c1-10(2)14-6-3-13(4-7-14,5-8-14)9-11(12)15/h10H,3-9H2,1-2H3,(H-,12,15)/q+1/p+1
InChIKeyYFPPVFNWHKCCNO-UHFFFAOYSA-O
MW213.32 g/mol
LogP-0.46
Rot. Bonds3

About 2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (PubChem CID 21364647) has the molecular formula C11H23N3O+2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.

Molecular Properties

Compound Name2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
PubChem CID21364647
Molecular FormulaC11H23N3O+2
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESCC(C)[N+]12CC[N+](CC(N)=O)(CC1)CC2
InChIInChI=1S/C11H22N3O/c1-10(2)14-6-3-13(4-7-14,5-8-14)9-11(12)15/h10H,3-9H2,1-2H3,(H-,12,15)/q+1/p+1
InChIKeyYFPPVFNWHKCCNO-UHFFFAOYSA-O
XLogP-0.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 5-0.46
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 2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The IUPAC name of 2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (CID 21364647) is 2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.
What is the SMILES notation for 2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The canonical SMILES for 2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is CC(C)[N+]12CC[N+](CC(N)=O)(CC1)CC2.
What is the InChIKey of 2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The InChIKey is YFPPVFNWHKCCNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N3O/c1-10(2)14-6-3-13(4-7-14,5-8-14)9-11(12)15/h10H,3-9H2,1-2H3,(H-,12,15)/q+1/p+1.
What are the key properties of 2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide has a molecular weight of 213.32 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is sourced from PubChem (CID 21364647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).