bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride

C42H108F4N4O2 — CID 161225679

IUPACbis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride
SMILESC.C.CC(C)(C)C[N+](C)(C)C.CC(C)(C)C[N+](C)(C)C.CC(C)(C)C[N+](C)(C)CC(C)(C)C.CC(C)(C)C[N+](C)(C)CC(C)(C)C.F.F.[F-].[F-].[OH-].[OH-]
InChIInChI=1S/2C12H28N.2C8H20N.2CH4.4FH.2H2O/c2*1-11(2,3)9-13(7,8)10-12(4,5)6;2*1-8(2,3)7-9(4,5)6;;;;;;;;/h2*9-10H2,1-8H3;2*7H2,1-6H3;2*1H4;4*1H;2*1H2/q4*+1;;;;;;;;/p-4
InChIKeyNJNAWWOJMXRDCM-UHFFFAOYSA-J
MW777.34 g/mol
LogP5.02
Rot. Bonds6

About bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride

bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride (PubChem CID 161225679) has the molecular formula C42H108F4N4O2 and a molecular weight of 777.34 g/mol. Its IUPAC name is bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride.

Molecular Properties

Compound Namebis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride
PubChem CID161225679
Molecular FormulaC42H108F4N4O2
Molecular Weight777.34 g/mol
Exact Mass776.84
IUPAC Namebis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride
SMILESC.C.CC(C)(C)C[N+](C)(C)C.CC(C)(C)C[N+](C)(C)C.CC(C)(C)C[N+](C)(C)CC(C)(C)C.CC(C)(C)C[N+](C)(C)CC(C)(C)C.F.F.[F-].[F-].[OH-].[OH-]
InChIInChI=1S/2C12H28N.2C8H20N.2CH4.4FH.2H2O/c2*1-11(2,3)9-13(7,8)10-12(4,5)6;2*1-8(2,3)7-9(4,5)6;;;;;;;;/h2*9-10H2,1-8H3;2*7H2,1-6H3;2*1H4;4*1H;2*1H2/q4*+1;;;;;;;;/p-4
InChIKeyNJNAWWOJMXRDCM-UHFFFAOYSA-J
XLogP5.02
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-2-methylpropyl)-trimethylazanium iodide
CID 2780485
(2-ethyl-2,4,4-trimethylhexyl)-trimethylazanium
CID 123461566
ethyl-[2-(ethylamino)-2-methylpropyl]-dimethylazanium
CID 123984846
pentakis(2,2-dimethylbutane);methane
CID 161368616
tetrakis(2,2-dimethylbutane);methane
CID 158609630
2,2-dimethylpropyl-dimethyl-phenylazanium
CID 3669875
3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane
CID 158696241
hydroxymethyl(trimethyl)azanium hydroxide
CID 15559305
(2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium
CID 18364704
14,14-dimethylpentadecyl(trimethyl)azanium
CID 141484398
(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate
CID 162451259
tert-butyl-(2-carboxyethyl)-(2,2-dimethylpropyl)-methylazanium
CID 153373365

Frequently Asked Questions

What is the IUPAC name of bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride?
The IUPAC name of bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride (CID 161225679) is bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride.
What is the SMILES notation for bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride?
The canonical SMILES for bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride is C.C.CC(C)(C)C[N+](C)(C)C.CC(C)(C)C[N+](C)(C)C.CC(C)(C)C[N+](C)(C)CC(C)(C)C.CC(C)(C)C[N+](C)(C)CC(C)(C)C.F.F.[F-].[F-].[OH-].[OH-].
What is the InChIKey of bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride?
The InChIKey is NJNAWWOJMXRDCM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H28N.2C8H20N.2CH4.4FH.2H2O/c2*1-11(2,3)9-13(7,8)10-12(4,5)6;2*1-8(2,3)7-9(4,5)6;;;;;;;;/h2*9-10H2,1-8H3;2*7H2,1-6H3;2*1H4;4*1H;2*1H2/q4*+1;;;;;;;;/p-4.
What are the key properties of bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride?
bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride has a molecular weight of 777.34 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2,2-dimethylpropyl)-dimethylazanium);bis(2,2-dimethylpropyl(trimethyl)azanium);methane;difluoride;dihydroxide;dihydrofluoride is sourced from PubChem (CID 161225679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).