1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane

C21H44N4+4 — CID 118732350

IUPAC1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CC)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C21H44N4/c1-3-22-10-16-24(17-11-22,18-12-22)8-6-5-7-9-25-19-13-23(4-2,14-20-25)15-21-25/h3-21H2,1-2H3/q+4
InChIKeySHYGYUCGNCACGD-UHFFFAOYSA-N
MW352.61 g/mol
LogP1.52
Rot. Bonds8

About 1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane

1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 118732350) has the molecular formula C21H44N4+4 and a molecular weight of 352.61 g/mol. Its IUPAC name is 1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID118732350
Molecular FormulaC21H44N4+4
Molecular Weight352.61 g/mol
Exact Mass352.35
IUPAC Name1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CC)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C21H44N4/c1-3-22-10-16-24(17-11-22,18-12-22)8-6-5-7-9-25-19-13-23(4-2,14-20-25)15-21-25/h3-21H2,1-2H3/q+4
InChIKeySHYGYUCGNCACGD-UHFFFAOYSA-N
XLogP1.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 118732350) is 1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane is CC[N+]12CC[N+](CCCCC[N+]34CC[N+](CC)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is SHYGYUCGNCACGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4/c1-3-22-10-16-24(17-11-22,18-12-22)8-6-5-7-9-25-19-13-23(4-2,14-20-25)15-21-25/h3-21H2,1-2H3/q+4.
What are the key properties of 1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane?
1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 352.61 g/mol, XLogP of 1.52, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[5-(4-ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 118732350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).