1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane

C40H78N4+4 — CID 162647990

IUPAC1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCC[N+]12CC[N+](CC#CC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C40H78N4/c1-3-5-7-9-11-13-15-17-19-21-25-41-29-35-43(36-30-41,37-31-41)27-23-24-28-44-38-32-42(33-39-44,34-40-44)26-22-20-18-16-14-12-10-8-6-4-2/h3-22,25-40H2,1-2H3/q+4
InChIKeyDZXSRBCWCMXTRL-UHFFFAOYSA-N
MW615.09 g/mol
LogP8.15
Rot. Bonds24

About 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane

1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 162647990) has the molecular formula C40H78N4+4 and a molecular weight of 615.09 g/mol. Its IUPAC name is 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID162647990
Molecular FormulaC40H78N4+4
Molecular Weight615.09 g/mol
Exact Mass614.62
IUPAC Name1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCCCCCCCCCCC[N+]12CC[N+](CC#CC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C40H78N4/c1-3-5-7-9-11-13-15-17-19-21-25-41-29-35-43(36-30-41,37-31-41)27-23-24-28-44-38-32-42(33-39-44,34-40-44)26-22-20-18-16-14-12-10-8-6-4-2/h3-22,25-40H2,1-2H3/q+4
InChIKeyDZXSRBCWCMXTRL-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.09
LogP ≤ 58.15
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 162647990) is 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane is CCCCCCCCCCCC[N+]12CC[N+](CC#CC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is DZXSRBCWCMXTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N4/c1-3-5-7-9-11-13-15-17-19-21-25-41-29-35-43(36-30-41,37-31-41)27-23-24-28-44-38-32-42(33-39-44,34-40-44)26-22-20-18-16-14-12-10-8-6-4-2/h3-22,25-40H2,1-2H3/q+4.
What are the key properties of 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane?
1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 615.09 g/mol, XLogP of 8.15, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-[4-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 162647990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).