dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium

C18H42NO6S+ — CID 21435787

IUPACdodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium
SMILESCCCCCCCCCCCCS(=O)(=O)O.OCC[NH+](CCO)CCO
InChIInChI=1S/C12H26O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;8-4-1-7(2-5-9)3-6-10/h2-12H2,1H3,(H,13,14,15);8-10H,1-6H2/p+1
InChIKeyNVNZYOKGLZTBBX-UHFFFAOYSA-O
MW400.60 g/mol
LogP0.64
Rot. Bonds17

About dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium

dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium (PubChem CID 21435787) has the molecular formula C18H42NO6S+ and a molecular weight of 400.60 g/mol. Its IUPAC name is dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium.

Molecular Properties

Compound Namedodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium
PubChem CID21435787
Molecular FormulaC18H42NO6S+
Molecular Weight400.60 g/mol
Exact Mass400.27
IUPAC Namedodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium
SMILESCCCCCCCCCCCCS(=O)(=O)O.OCC[NH+](CCO)CCO
InChIInChI=1S/C12H26O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;8-4-1-7(2-5-9)3-6-10/h2-12H2,1H3,(H,13,14,15);8-10H,1-6H2/p+1
InChIKeyNVNZYOKGLZTBBX-UHFFFAOYSA-O
XLogP0.64
TPSA119.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 50.64
H-Bond Donors ≤ 55
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 dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium 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

decane-1-sulfonic acid
CID 157391186
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
CID 87263567
CID 87263567
copper;dodecane-1-sulfonic acid
CID 87837218
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
gold;pentane-1-sulfonic acid
CID 174800543
bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate
CID 139830431
sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
CID 175497473

Frequently Asked Questions

What is the IUPAC name of dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium?
The IUPAC name of dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium (CID 21435787) is dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium.
What is the SMILES notation for dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium?
The canonical SMILES for dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium is CCCCCCCCCCCCS(=O)(=O)O.OCC[NH+](CCO)CCO.
What is the InChIKey of dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium?
The InChIKey is NVNZYOKGLZTBBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H26O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;8-4-1-7(2-5-9)3-6-10/h2-12H2,1H3,(H,13,14,15);8-10H,1-6H2/p+1.
What are the key properties of dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium?
dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium has a molecular weight of 400.60 g/mol, XLogP of 0.64, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1-sulfonic acid;tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 21435787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).