2-sulfoethyl-tri(tetracosyl)azanium

C74H152NO3S+ — CID 101285404

IUPAC2-sulfoethyl-tri(tetracosyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C74H151NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-75(73-74-79(76,77)78,71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-74H2,1-3H3/p+1
InChIKeySIKHBXZQOJMXAV-UHFFFAOYSA-O
MW1136.10 g/mol
LogP26.50
Rot. Bonds72

About 2-sulfoethyl-tri(tetracosyl)azanium

2-sulfoethyl-tri(tetracosyl)azanium (PubChem CID 101285404) has the molecular formula C74H152NO3S+ and a molecular weight of 1136.10 g/mol. Its IUPAC name is 2-sulfoethyl-tri(tetracosyl)azanium.

Molecular Properties

Compound Name2-sulfoethyl-tri(tetracosyl)azanium
PubChem CID101285404
Molecular FormulaC74H152NO3S+
Molecular Weight1136.10 g/mol
Exact Mass1135.15
IUPAC Name2-sulfoethyl-tri(tetracosyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C74H151NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-75(73-74-79(76,77)78,71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-74H2,1-3H3/p+1
InChIKeySIKHBXZQOJMXAV-UHFFFAOYSA-O
XLogP26.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds72
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.10
LogP ≤ 526.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

tri(nonyl)-(2-sulfoethyl)azanium
CID 101285374
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
ethanesulfonic acid;tetrahexylazanium
CID 87092635
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
decane-1-sulfonic acid
CID 157391186
tetraethylazanium;undecane-1-sulfonic acid
CID 174871658
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
CID 87263567
CID 87263567

Frequently Asked Questions

What is the IUPAC name of 2-sulfoethyl-tri(tetracosyl)azanium?
The IUPAC name of 2-sulfoethyl-tri(tetracosyl)azanium (CID 101285404) is 2-sulfoethyl-tri(tetracosyl)azanium.
What is the SMILES notation for 2-sulfoethyl-tri(tetracosyl)azanium?
The canonical SMILES for 2-sulfoethyl-tri(tetracosyl)azanium is CCCCCCCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCCCCC)CCS(=O)(=O)O.
What is the InChIKey of 2-sulfoethyl-tri(tetracosyl)azanium?
The InChIKey is SIKHBXZQOJMXAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C74H151NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-75(73-74-79(76,77)78,71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-74H2,1-3H3/p+1.
What are the key properties of 2-sulfoethyl-tri(tetracosyl)azanium?
2-sulfoethyl-tri(tetracosyl)azanium has a molecular weight of 1136.10 g/mol, XLogP of 26.50, 72 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfoethyl-tri(tetracosyl)azanium is sourced from PubChem (CID 101285404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).