icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium

C50H106N2+2 — CID 154725315

IUPACicosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H106N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47-51(3,4)49-45-41-42-46-50-52(5,6)48-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-50H2,1-6H3/q+2
InChIKeyPNPGJQSNQJIASE-UHFFFAOYSA-N
MW735.41 g/mol
LogP16.78
Rot. Bonds45

About icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium

icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium (PubChem CID 154725315) has the molecular formula C50H106N2+2 and a molecular weight of 735.41 g/mol. Its IUPAC name is icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium.

Molecular Properties

Compound Nameicosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
PubChem CID154725315
Molecular FormulaC50H106N2+2
Molecular Weight735.41 g/mol
Exact Mass734.83
IUPAC Nameicosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H106N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47-51(3,4)49-45-41-42-46-50-52(5,6)48-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-50H2,1-6H3/q+2
InChIKeyPNPGJQSNQJIASE-UHFFFAOYSA-N
XLogP16.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.41
LogP ≤ 516.78
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'}

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Related Compounds

dodecyl-dimethyl-undecylazanium
CID 21491028
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870

Frequently Asked Questions

What is the IUPAC name of icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium?
The IUPAC name of icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium (CID 154725315) is icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium.
What is the SMILES notation for icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium?
The canonical SMILES for icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium is CCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium?
The InChIKey is PNPGJQSNQJIASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H106N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47-51(3,4)49-45-41-42-46-50-52(5,6)48-44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-50H2,1-6H3/q+2.
What are the key properties of icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium?
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium has a molecular weight of 735.41 g/mol, XLogP of 16.78, 45 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium is sourced from PubChem (CID 154725315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).