tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium

C68H134NO3S+ — CID 101285563

IUPACtris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/[N+](/C=C/CCCCCCCCCCCCCCCCCCCC)(/C=C/CCCCCCCCCCCCCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C68H133NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-69(67-68-73(70,71)72,65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h61-66H,4-60,67-68H2,1-3H3/p+1/b64-61+,65-62+,66-63+
InChIKeyRCNBTRLUJNFXQS-FNEKXSALSA-O
MW1045.89 g/mol
LogP24.53
Rot. Bonds63

About tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium

tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium (PubChem CID 101285563) has the molecular formula C68H134NO3S+ and a molecular weight of 1045.89 g/mol. Its IUPAC name is tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium.

Molecular Properties

Compound Nametris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium
PubChem CID101285563
Molecular FormulaC68H134NO3S+
Molecular Weight1045.89 g/mol
Exact Mass1045.01
IUPAC Nametris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/[N+](/C=C/CCCCCCCCCCCCCCCCCCCC)(/C=C/CCCCCCCCCCCCCCCCCCCC)CCS(=O)(=O)O
InChIInChI=1S/C68H133NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-69(67-68-73(70,71)72,65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h61-66H,4-60,67-68H2,1-3H3/p+1/b64-61+,65-62+,66-63+
InChIKeyRCNBTRLUJNFXQS-FNEKXSALSA-O
XLogP24.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds63
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.89
LogP ≤ 524.53
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

tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium
CID 101285581
3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium
CID 101285587
3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate
CID 177475221
tetradec-3-ene-1-sulfonic acid
CID 54404053
hexadec-4-ene-1-sulfonic acid
CID 54039350
sodium;hydride;(Z)-octadec-9-ene-1-sulfonic acid
CID 173328346
tri(nonyl)-(2-sulfoethyl)azanium
CID 101285374
2-sulfoethyl-tri(tetracosyl)azanium
CID 101285404
(E)-octacos-2-ene-1-sulfonic acid
CID 90188027
(Z)-tridec-2-ene-1-sulfonic acid
CID 139805956
nonadec-2-ene-1-sulfonic acid
CID 54546820
decane-1-sulfonic acid
CID 157391186

Frequently Asked Questions

What is the IUPAC name of tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium?
The IUPAC name of tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium (CID 101285563) is tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium.
What is the SMILES notation for tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium?
The canonical SMILES for tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium is CCCCCCCCCCCCCCCCCCCC/C=C/[N+](/C=C/CCCCCCCCCCCCCCCCCCCC)(/C=C/CCCCCCCCCCCCCCCCCCCC)CCS(=O)(=O)O.
What is the InChIKey of tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium?
The InChIKey is RCNBTRLUJNFXQS-FNEKXSALSA-O. The full InChI is InChI=1S/C68H133NO3S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-69(67-68-73(70,71)72,65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h61-66H,4-60,67-68H2,1-3H3/p+1/b64-61+,65-62+,66-63+.
What are the key properties of tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium?
tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium has a molecular weight of 1045.89 g/mol, XLogP of 24.53, 63 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium is sourced from PubChem (CID 101285563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).