azanium;13-methylpentacosan-13-ylazanium;difluoride

C26H60F2N2 — CID 141148559

IUPACazanium;13-methylpentacosan-13-ylazanium;difluoride
SMILESCCCCCCCCCCCCC(C)([NH3+])CCCCCCCCCCCC.[F-].[F-].[NH4+]
InChIInChI=1S/C26H55N.2FH.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26(3,27)25-23-21-19-17-15-13-11-9-7-5-2;;;/h4-25,27H2,1-3H3;2*1H;1H3
InChIKeyYETBVYBRJLUCQK-UHFFFAOYSA-N
MW438.78 g/mol
LogP2.99
Rot. Bonds22

About azanium;13-methylpentacosan-13-ylazanium;difluoride

azanium;13-methylpentacosan-13-ylazanium;difluoride (PubChem CID 141148559) has the molecular formula C26H60F2N2 and a molecular weight of 438.78 g/mol. Its IUPAC name is azanium;13-methylpentacosan-13-ylazanium;difluoride.

Molecular Properties

Compound Nameazanium;13-methylpentacosan-13-ylazanium;difluoride
PubChem CID141148559
Molecular FormulaC26H60F2N2
Molecular Weight438.78 g/mol
Exact Mass438.47
IUPAC Nameazanium;13-methylpentacosan-13-ylazanium;difluoride
SMILESCCCCCCCCCCCCC(C)([NH3+])CCCCCCCCCCCC.[F-].[F-].[NH4+]
InChIInChI=1S/C26H55N.2FH.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26(3,27)25-23-21-19-17-15-13-11-9-7-5-2;;;/h4-25,27H2,1-3H3;2*1H;1H3
InChIKeyYETBVYBRJLUCQK-UHFFFAOYSA-N
XLogP2.99
TPSA64.14 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.78
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyltricosan-2-ylazanium chloride
CID 22269541
azanium;2-methylhexadecan-2-ol;bromide
CID 159318325
17-hexadecyltritriacontan-17-ylazanium iodide
CID 170692960
2-methyldodecan-2-ol
CID 547702
13-methyl-13-octylhentriacontane
CID 173152457
11-methyl-11-nonylhenicosane
CID 19690388
16,16,21,21-tetramethylhexatriacontane
CID 174880889
2,2-dimethylpropane;heptane
CID 144531055
1,1,1-tribromononadecane
CID 118275809
1,1,1-tribromopentadecane
CID 118275781
5-butyl-5-methylpentadecane
CID 174700907
azane;2,2-dimethylundecane
CID 172735807

Frequently Asked Questions

What is the IUPAC name of azanium;13-methylpentacosan-13-ylazanium;difluoride?
The IUPAC name of azanium;13-methylpentacosan-13-ylazanium;difluoride (CID 141148559) is azanium;13-methylpentacosan-13-ylazanium;difluoride.
What is the SMILES notation for azanium;13-methylpentacosan-13-ylazanium;difluoride?
The canonical SMILES for azanium;13-methylpentacosan-13-ylazanium;difluoride is CCCCCCCCCCCCC(C)([NH3+])CCCCCCCCCCCC.[F-].[F-].[NH4+].
What is the InChIKey of azanium;13-methylpentacosan-13-ylazanium;difluoride?
The InChIKey is YETBVYBRJLUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55N.2FH.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26(3,27)25-23-21-19-17-15-13-11-9-7-5-2;;;/h4-25,27H2,1-3H3;2*1H;1H3.
What are the key properties of azanium;13-methylpentacosan-13-ylazanium;difluoride?
azanium;13-methylpentacosan-13-ylazanium;difluoride has a molecular weight of 438.78 g/mol, XLogP of 2.99, 22 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;13-methylpentacosan-13-ylazanium;difluoride is sourced from PubChem (CID 141148559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).