2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol

C19H40N4O2+4 — CID 15430291

IUPAC2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol
SMILESOCC[N+]12CC[N+](CCC[N+]34CC[N+](CCO)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C19H40N4O2/c24-18-16-22-10-4-20(5-11-22,6-12-22)2-1-3-21-7-13-23(14-8-21,15-9-21)17-19-25/h24-25H,1-19H2/q+4
InChIKeyUIFMGWJYRPQXMD-UHFFFAOYSA-N
MW356.56 g/mol
LogP-1.32
Rot. Bonds8

About 2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol

2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol (PubChem CID 15430291) has the molecular formula C19H40N4O2+4 and a molecular weight of 356.56 g/mol. Its IUPAC name is 2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol
PubChem CID15430291
Molecular FormulaC19H40N4O2+4
Molecular Weight356.56 g/mol
Exact Mass356.31
IUPAC Name2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol
SMILESOCC[N+]12CC[N+](CCC[N+]34CC[N+](CCO)(CC3)CC4)(CC1)CC2
InChIInChI=1S/C19H40N4O2/c24-18-16-22-10-4-20(5-11-22,6-12-22)2-1-3-21-7-13-23(14-8-21,15-9-21)17-19-25/h24-25H,1-19H2/q+4
InChIKeyUIFMGWJYRPQXMD-UHFFFAOYSA-N
XLogP-1.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol 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
trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide
CID 10260794
2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol
CID 11517307
2-(1-methylpyrrolidin-1-ium-1-yl)ethanol
CID 3031616
2-(1-oxidoazetidin-1-ium-1-yl)ethanol
CID 88646695
2-(1-methylpyrrolidin-1-ium-1-yl)ethanol iodide
CID 10539047
2-[1-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanol
CID 22564637
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
2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol
CID 134818001
12-(4-oxidomorpholin-4-ium-4-yl)dodecan-1-ol
CID 54414095
4-(1-methylpyrrolidin-1-ium-1-yl)butan-1-ol
CID 68798681
2-(1-heptylpiperidin-1-ium-1-yl)ethanol
CID 21152839

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol (CID 15430291) is 2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol is OCC[N+]12CC[N+](CCC[N+]34CC[N+](CCO)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol?
The InChIKey is UIFMGWJYRPQXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O2/c24-18-16-22-10-4-20(5-11-22,6-12-22)2-1-3-21-7-13-23(14-8-21,15-9-21)17-19-25/h24-25H,1-19H2/q+4.
What are the key properties of 2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol?
2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol has a molecular weight of 356.56 g/mol, XLogP of -1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanol is sourced from PubChem (CID 15430291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).