bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate

C26H49NO5S — CID 172705605

IUPACbis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].OCC[NH2+]CCO
InChIInChI=1S/C22H38O3S.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22(21)26(23,24)25;6-3-1-5-2-4-7/h16-17,19-20H,2-15,18H2,1H3,(H,23,24,25);5-7H,1-4H2
InChIKeyDNSNZAKJLHGHSQ-UHFFFAOYSA-N
MW487.75 g/mol
LogP4.15
Rot. Bonds20

About bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate

bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate (PubChem CID 172705605) has the molecular formula C26H49NO5S and a molecular weight of 487.75 g/mol. Its IUPAC name is bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate
PubChem CID172705605
Molecular FormulaC26H49NO5S
Molecular Weight487.75 g/mol
Exact Mass487.33
IUPAC Namebis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].OCC[NH2+]CCO
InChIInChI=1S/C22H38O3S.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22(21)26(23,24)25;6-3-1-5-2-4-7/h16-17,19-20H,2-15,18H2,1H3,(H,23,24,25);5-7H,1-4H2
InChIKeyDNSNZAKJLHGHSQ-UHFFFAOYSA-N
XLogP4.15
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.75
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-tridecylbenzenesulfonate
CID 23699607
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate?
The IUPAC name of bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate (CID 172705605) is bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate.
What is the SMILES notation for bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate?
The canonical SMILES for bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate is CCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].OCC[NH2+]CCO.
What is the InChIKey of bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate?
The InChIKey is DNSNZAKJLHGHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S.C4H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22(21)26(23,24)25;6-3-1-5-2-4-7/h16-17,19-20H,2-15,18H2,1H3,(H,23,24,25);5-7H,1-4H2.
What are the key properties of bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate?
bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate has a molecular weight of 487.75 g/mol, XLogP of 4.15, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)azanium;2-hexadecylbenzenesulfonate is sourced from PubChem (CID 172705605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).