1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane

C46H94N4+4 — CID 102232931

IUPAC1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCCCCCC[N+]12CC[N+](CC[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C46H94N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47-33-39-49(40-34-47,41-35-47)45-46-50-42-36-48(37-43-50,38-44-50)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3/q+4
InChIKeyRXVYWCCLCPVSLA-UHFFFAOYSA-N
MW703.29 g/mol
LogP11.27
Rot. Bonds33

About 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane

1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 102232931) has the molecular formula C46H94N4+4 and a molecular weight of 703.29 g/mol. Its IUPAC name is 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID102232931
Molecular FormulaC46H94N4+4
Molecular Weight703.29 g/mol
Exact Mass702.75
IUPAC Name1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCCCCCC[N+]12CC[N+](CC[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C46H94N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47-33-39-49(40-34-47,41-35-47)45-46-50-42-36-48(37-43-50,38-44-50)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3/q+4
InChIKeyRXVYWCCLCPVSLA-UHFFFAOYSA-N
XLogP11.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.29
LogP ≤ 511.27
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'}

Analyze 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-octyl-4-[(E)-4-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-enyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162703008
1-hexadecyl-1-azoniabicyclo[2.2.2]octane
CID 10404783
trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide
CID 10260794
1,1-didecylaziridin-1-ium
CID 87392693
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 102232931) is 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane is CCCCCCCCCCCCCCCC[N+]12CC[N+](CC[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is RXVYWCCLCPVSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47-33-39-49(40-34-47,41-35-47)45-46-50-42-36-48(37-43-50,38-44-50)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3/q+4.
What are the key properties of 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane?
1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 703.29 g/mol, XLogP of 11.27, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 102232931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).