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

C41H84N4+4 — CID 66555869

IUPAC1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C41H84N4/c1-3-5-7-9-11-13-15-17-19-22-26-42-30-36-44(37-31-42,38-32-42)28-24-21-25-29-45-39-33-43(34-40-45,35-41-45)27-23-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3/q+4
InChIKeyWGDFBXMZAAIPES-UHFFFAOYSA-N
MW633.15 g/mol
LogP9.32
Rot. Bonds28

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

1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 66555869) has the molecular formula C41H84N4+4 and a molecular weight of 633.15 g/mol. Its IUPAC name is 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID66555869
Molecular FormulaC41H84N4+4
Molecular Weight633.15 g/mol
Exact Mass632.67
IUPAC Name1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C41H84N4/c1-3-5-7-9-11-13-15-17-19-22-26-42-30-36-44(37-31-42,38-32-42)28-24-21-25-29-45-39-33-43(34-40-45,35-41-45)27-23-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3/q+4
InChIKeyWGDFBXMZAAIPES-UHFFFAOYSA-N
XLogP9.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.15
LogP ≤ 59.32
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-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane with MolForge

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Related Compounds

CID 66555868
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CID 118732349
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CID 118732351
CID 118732351
CID 118732353
CID 118732353
CID 118732355
CID 118732355
CID 118732357
CID 118732357
CID 118732359
CID 118732359
CID 118732361
CID 118732361
CID 118732363
CID 118732363
CID 118732365
CID 118732365
CID 132580698
CID 132580698

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 66555869) is 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane is CCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is WGDFBXMZAAIPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84N4/c1-3-5-7-9-11-13-15-17-19-22-26-42-30-36-44(37-31-42,38-32-42)28-24-21-25-29-45-39-33-43(34-40-45,35-41-45)27-23-20-18-16-14-12-10-8-6-4-2/h3-41H2,1-2H3/q+4.
What are the key properties of 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane?
1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 633.15 g/mol, XLogP of 9.32, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-[5-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 66555869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).