[tri(henicosyl)azaniumyl]methanesulfonate

C64H131NO3S — CID 177485685

IUPAC[tri(henicosyl)azaniumyl]methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCC)CS(=O)(=O)[O-]
InChIInChI=1S/C64H131NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-65(64-69(66,67)68,62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-64H2,1-3H3
InChIKeyACWLWSAXMFIJTK-UHFFFAOYSA-N
MW994.82 g/mol
LogP22.60
Rot. Bonds62

About [tri(henicosyl)azaniumyl]methanesulfonate

[tri(henicosyl)azaniumyl]methanesulfonate (PubChem CID 177485685) has the molecular formula C64H131NO3S and a molecular weight of 994.82 g/mol. Its IUPAC name is [tri(henicosyl)azaniumyl]methanesulfonate.

Molecular Properties

Compound Name[tri(henicosyl)azaniumyl]methanesulfonate
PubChem CID177485685
Molecular FormulaC64H131NO3S
Molecular Weight994.82 g/mol
Exact Mass993.98
IUPAC Name[tri(henicosyl)azaniumyl]methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCC)CS(=O)(=O)[O-]
InChIInChI=1S/C64H131NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-65(64-69(66,67)68,62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-64H2,1-3H3
InChIKeyACWLWSAXMFIJTK-UHFFFAOYSA-N
XLogP22.60
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds62
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.82
LogP ≤ 522.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
[dodecyl(dimethyl)azaniumyl]methanesulfonate
CID 44554182
[hexadecyl(dimethyl)azaniumyl]methanesulfonate
CID 172765002
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
methanolate;tetraoctadecylazanium
CID 118496567
pentyl-tri(tridecyl)azanium
CID 87897500
octadecyl-tri(undecyl)azanium
CID 87811974
dodecyl(triheptyl)azanium
CID 12049151
heptyl(tripentyl)azanium
CID 87447622

Frequently Asked Questions

What is the IUPAC name of [tri(henicosyl)azaniumyl]methanesulfonate?
The IUPAC name of [tri(henicosyl)azaniumyl]methanesulfonate (CID 177485685) is [tri(henicosyl)azaniumyl]methanesulfonate.
What is the SMILES notation for [tri(henicosyl)azaniumyl]methanesulfonate?
The canonical SMILES for [tri(henicosyl)azaniumyl]methanesulfonate is CCCCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCC)CS(=O)(=O)[O-].
What is the InChIKey of [tri(henicosyl)azaniumyl]methanesulfonate?
The InChIKey is ACWLWSAXMFIJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H131NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-65(64-69(66,67)68,62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-64H2,1-3H3.
What are the key properties of [tri(henicosyl)azaniumyl]methanesulfonate?
[tri(henicosyl)azaniumyl]methanesulfonate has a molecular weight of 994.82 g/mol, XLogP of 22.60, 62 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tri(henicosyl)azaniumyl]methanesulfonate is sourced from PubChem (CID 177485685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).