bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride

C30H50Cl2N2O2 — CID 173455549

IUPACbis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride
SMILESC1CC2CCC1CC2.C[N+](C)(CCO)Cc1ccccc1.C[N+](C)(CCO)Cc1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/2C11H18NO.C8H14.2ClH/c2*1-12(2,8-9-13)10-11-6-4-3-5-7-11;1-2-8-5-3-7(1)4-6-8;;/h2*3-7,13H,8-10H2,1-2H3;7-8H,1-6H2;2*1H/q2*+1;;;/p-2
InChIKeyHIFDZPDYSJRGNW-UHFFFAOYSA-L
MW541.65 g/mol
LogP-0.89
Rot. Bonds8

About bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride

bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride (PubChem CID 173455549) has the molecular formula C30H50Cl2N2O2 and a molecular weight of 541.65 g/mol. Its IUPAC name is bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride.

Molecular Properties

Compound Namebis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride
PubChem CID173455549
Molecular FormulaC30H50Cl2N2O2
Molecular Weight541.65 g/mol
Exact Mass540.32
IUPAC Namebis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride
SMILESC1CC2CCC1CC2.C[N+](C)(CCO)Cc1ccccc1.C[N+](C)(CCO)Cc1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/2C11H18NO.C8H14.2ClH/c2*1-12(2,8-9-13)10-11-6-4-3-5-7-11;1-2-8-5-3-7(1)4-6-8;;/h2*3-7,13H,8-10H2,1-2H3;7-8H,1-6H2;2*1H/q2*+1;;;/p-2
InChIKeyHIFDZPDYSJRGNW-UHFFFAOYSA-L
XLogP-0.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 87376454
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CID 71605353
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114
2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium
CID 10826158
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CID 87709845
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CID 173258032
tribenzyl(2-hydroxyethyl)azanium
CID 102387440
dibenzyl(dimethyl)azanium;hydrate;hydrochloride
CID 126959891
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl(trimethyl)azanium;diethyl(dimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;trihydroxide
CID 174797972
azane;benzyl-ethyl-dimethylazanium;chloride
CID 174615231
benzyl-ethyl-dimethylazanium;mercury;chloride
CID 174604450

Frequently Asked Questions

What is the IUPAC name of bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride?
The IUPAC name of bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride (CID 173455549) is bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride.
What is the SMILES notation for bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride?
The canonical SMILES for bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride is C1CC2CCC1CC2.C[N+](C)(CCO)Cc1ccccc1.C[N+](C)(CCO)Cc1ccccc1.[Cl-].[Cl-].
What is the InChIKey of bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride?
The InChIKey is HIFDZPDYSJRGNW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H18NO.C8H14.2ClH/c2*1-12(2,8-9-13)10-11-6-4-3-5-7-11;1-2-8-5-3-7(1)4-6-8;;/h2*3-7,13H,8-10H2,1-2H3;7-8H,1-6H2;2*1H/q2*+1;;;/p-2.
What are the key properties of bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride?
bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride has a molecular weight of 541.65 g/mol, XLogP of -0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl-(2-hydroxyethyl)-dimethylazanium);bicyclo[2.2.2]octane;dichloride is sourced from PubChem (CID 173455549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).