2,2-dioctadecylicosylazanium chloride

C56H116ClN — CID 141458899

IUPAC2,2-dioctadecylicosylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCC(C[NH3+])(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C56H115N.ClH/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56(55-57,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h4-55,57H2,1-3H3;1H
InChIKeyWMSGVHHELUSHCD-UHFFFAOYSA-N
MW839.00 g/mol
LogP17.17
Rot. Bonds52

About 2,2-dioctadecylicosylazanium chloride

2,2-dioctadecylicosylazanium chloride (PubChem CID 141458899) has the molecular formula C56H116ClN and a molecular weight of 839.00 g/mol. Its IUPAC name is 2,2-dioctadecylicosylazanium chloride.

Molecular Properties

Compound Name2,2-dioctadecylicosylazanium chloride
PubChem CID141458899
Molecular FormulaC56H116ClN
Molecular Weight839.00 g/mol
Exact Mass837.88
IUPAC Name2,2-dioctadecylicosylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCC(C[NH3+])(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C56H115N.ClH/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56(55-57,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h4-55,57H2,1-3H3;1H
InChIKeyWMSGVHHELUSHCD-UHFFFAOYSA-N
XLogP17.17
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds52
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.00
LogP ≤ 517.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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8-hexyl-8-pentylhexadecane
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10,10-dibutylicosane
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6,6-dipentylundecane
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4,4-bis(bromomethyl)undecane
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2-(aminomethyl)-2-octylpropane-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of 2,2-dioctadecylicosylazanium chloride?
The IUPAC name of 2,2-dioctadecylicosylazanium chloride (CID 141458899) is 2,2-dioctadecylicosylazanium chloride.
What is the SMILES notation for 2,2-dioctadecylicosylazanium chloride?
The canonical SMILES for 2,2-dioctadecylicosylazanium chloride is CCCCCCCCCCCCCCCCCCC(C[NH3+])(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of 2,2-dioctadecylicosylazanium chloride?
The InChIKey is WMSGVHHELUSHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H115N.ClH/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-56(55-57,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;/h4-55,57H2,1-3H3;1H.
What are the key properties of 2,2-dioctadecylicosylazanium chloride?
2,2-dioctadecylicosylazanium chloride has a molecular weight of 839.00 g/mol, XLogP of 17.17, 52 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioctadecylicosylazanium chloride is sourced from PubChem (CID 141458899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).