sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate

C24H44NNaO6S — CID 23709221

IUPACsodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].OCCN(CCO)CCO.[Na+]
InChIInChI=1S/C18H30O3S.C6H15NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;8-4-1-7(2-5-9)3-6-10;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);8-10H,1-6H2;/q;;+1/p-1
InChIKeyHNLGIVUOXZXQAC-UHFFFAOYSA-M
MW497.67 g/mol
LogP0.32
Rot. Bonds18

About sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate

sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate (PubChem CID 23709221) has the molecular formula C24H44NNaO6S and a molecular weight of 497.67 g/mol. Its IUPAC name is sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate.

Molecular Properties

Compound Namesodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate
PubChem CID23709221
Molecular FormulaC24H44NNaO6S
Molecular Weight497.67 g/mol
Exact Mass497.28
IUPAC Namesodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].OCCN(CCO)CCO.[Na+]
InChIInChI=1S/C18H30O3S.C6H15NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;8-4-1-7(2-5-9)3-6-10;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);8-10H,1-6H2;/q;;+1/p-1
InChIKeyHNLGIVUOXZXQAC-UHFFFAOYSA-M
XLogP0.32
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate 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
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
disodium;2-dodecylbenzenesulfonate;hypochlorite
CID 173122199
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate?
The IUPAC name of sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate (CID 23709221) is sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate.
What is the SMILES notation for sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate?
The canonical SMILES for sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate is CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].OCCN(CCO)CCO.[Na+].
What is the InChIKey of sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate?
The InChIKey is HNLGIVUOXZXQAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O3S.C6H15NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;8-4-1-7(2-5-9)3-6-10;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);8-10H,1-6H2;/q;;+1/p-1.
What are the key properties of sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate?
sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate has a molecular weight of 497.67 g/mol, XLogP of 0.32, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[bis(2-hydroxyethyl)amino]ethanol;2-dodecylbenzenesulfonate is sourced from PubChem (CID 23709221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).