2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate

C25H46NO6S- — CID 3017294

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate
SMILESCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].OCCN(CCO)CCO
InChIInChI=1S/C19H32O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22;8-4-1-7(2-5-9)3-6-10/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22);8-10H,1-6H2/p-1
InChIKeySLODVKUKGXRQHO-UHFFFAOYSA-M
MW488.71 g/mol
LogP3.71
Rot. Bonds19

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

2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate (PubChem CID 3017294) has the molecular formula C25H46NO6S- and a molecular weight of 488.71 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate
PubChem CID3017294
Molecular FormulaC25H46NO6S-
Molecular Weight488.71 g/mol
Exact Mass488.31
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate
SMILESCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].OCCN(CCO)CCO
InChIInChI=1S/C19H32O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22;8-4-1-7(2-5-9)3-6-10/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22);8-10H,1-6H2/p-1
InChIKeySLODVKUKGXRQHO-UHFFFAOYSA-M
XLogP3.71
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 53.71
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 2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate 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

dodecylbenzenesulfonic acid, triethanolamine salt
CID 33782
N-(2-Hydroxyethyl)-N-(3-hydroxypropyl)-p-toluenesulphonamide
CID 81421
N,N-Bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81565
benzenesulfonic acid, decyl-, triethanolanine salt
CID 3048793
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, 4-methylbenzenesulfonate (1:1)
CID 10923804
1-Octanaminium, N,N-bis(2-hydroxyethyl)-N-methyl-, 4-methylbenzenesulfonate (1:1)
CID 100840
Ethanol, 2-(dimethylamino)-, 4-methylbenzenesulfonate (1:1)
CID 113103
Benzenesulfonic acid, dodecyl-, compd. with 2-amino-2-methyl-1-propanol (1:1)
CID 162261
Benzenesulfonic acid, 4-dodecyl-, compd. with 2-aminoethanol (1:1)
CID 162847
Ethanol, 2,2',2''-nitrilotris-, 4-methylbenzenesulfonate (1:1)
CID 171134
Benzenesulfonic acid, 4-dodecyl-, compd. with 2,2'-iminobis(ethanol) (1:1)
CID 171893
Benzenesulfonic acid, undecyl-, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)
CID 6454314

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate (CID 3017294) is 2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate is CCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate?
The InChIKey is SLODVKUKGXRQHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22;8-4-1-7(2-5-9)3-6-10/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22);8-10H,1-6H2/p-1.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate?
2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate has a molecular weight of 488.71 g/mol, XLogP of 3.71, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;2-tridecylbenzenesulfonate is sourced from PubChem (CID 3017294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).