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

C32H64N4+4 — CID 162703008

IUPAC1-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
SMILESCCCCCCCC[N+]12CC[N+](C/C=C/C[N+]34CC[N+](CCCCCCCC)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C32H64N4/c1-3-5-7-9-11-13-17-33-21-27-35(28-22-33,29-23-33)19-15-16-20-36-30-24-34(25-31-36,26-32-36)18-14-12-10-8-6-4-2/h15-16H,3-14,17-32H2,1-2H3/q+4/b16-15+
InChIKeyDSENMGIMRVUBCP-FOCLMDBBSA-N
MW504.89 g/mol
LogP5.59
Rot. Bonds18

About 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

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 (PubChem CID 162703008) has the molecular formula C32H64N4+4 and a molecular weight of 504.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID162703008
Molecular FormulaC32H64N4+4
Molecular Weight504.89 g/mol
Exact Mass504.51
IUPAC Name1-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
SMILESCCCCCCCC[N+]12CC[N+](C/C=C/C[N+]34CC[N+](CCCCCCCC)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C32H64N4/c1-3-5-7-9-11-13-17-33-21-27-35(28-22-33,29-23-33)19-15-16-20-36-30-24-34(25-31-36,26-32-36)18-14-12-10-8-6-4-2/h15-16H,3-14,17-32H2,1-2H3/q+4/b16-15+
InChIKeyDSENMGIMRVUBCP-FOCLMDBBSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-ethenylphenyl)methyl]-4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octane
CID 132595290
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-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC[N+]12CC[N+](C/C=C/C[N+]34CC[N+](CCCCCCCC)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 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?
The InChIKey is DSENMGIMRVUBCP-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H64N4/c1-3-5-7-9-11-13-17-33-21-27-35(28-22-33,29-23-33)19-15-16-20-36-30-24-34(25-31-36,26-32-36)18-14-12-10-8-6-4-2/h15-16H,3-14,17-32H2,1-2H3/q+4/b16-15+.
What are the key properties of 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?
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 has a molecular weight of 504.89 g/mol, XLogP of 5.59, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162703008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).