[(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate

C24H46N3O2+3 — CID 134419219

About [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate

[(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate (PubChem CID 134419219) has the molecular formula C24H46N3O2+3 and a molecular weight of 408.65 g/mol. Its IUPAC name is [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate.

Molecular Properties

• Compound Name: [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate
• PubChem CID: 134419219
• Molecular Formula: C24H46N3O2+3
• Molecular Weight: 408.65 g/mol
• Exact Mass: 408.36
• IUPAC Name: [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate
• SMILES: C[C@@H](OC(=O)C[N+]12CC[N+](CCC[N+]34CCC(CC3)CC4)(CC1)CC2)C(C)(C)C
• InChI: InChI=1S/C24H46N3O2/c1-21(24(2,3)4)29-23(28)20-27-17-14-26(15-18-27,16-19-27)10-5-9-25-11-6-22(7-12-25)8-13-25/h21-22H,5-20H2,1-4H3/q+3/t21-,22?,25?,26?,27?/m1/s1
• InChIKey: HNZOSQMANFNZIT-XVMPFKDUSA-N
• XLogP: 2.65
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.65
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate?

The IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate (CID 134419219) is [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate.

What is the SMILES notation for [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate?

The canonical SMILES for [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate is C[C@@H](OC(=O)C[N+]12CC[N+](CCC[N+]34CCC(CC3)CC4)(CC1)CC2)C(C)(C)C.

What is the InChIKey of [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate?

The InChIKey is HNZOSQMANFNZIT-XVMPFKDUSA-N. The full InChI is InChI=1S/C24H46N3O2/c1-21(24(2,3)4)29-23(28)20-27-17-14-26(15-18-27,16-19-27)10-5-9-25-11-6-22(7-12-25)8-13-25/h21-22H,5-20H2,1-4H3/q+3/t21-,22?,25?,26?,27?/m1/s1.

What are the key properties of [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate?

[(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate has a molecular weight of 408.65 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate is sourced from PubChem (CID 134419219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).