2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid

C22H41NO6S — CID 3048793

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid
SMILESCCCCCCCCCCc1ccccc1S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C16H26O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19;8-4-1-7(2-5-9)3-6-10/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19);8-10H,1-6H2
InChIKeyLCVLDGJFBZHYOX-UHFFFAOYSA-N
MW447.64 g/mol
LogP2.88
Rot. Bonds16

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

2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid (PubChem CID 3048793) has the molecular formula C22H41NO6S and a molecular weight of 447.64 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid
PubChem CID3048793
Molecular FormulaC22H41NO6S
Molecular Weight447.64 g/mol
Exact Mass447.27
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid
SMILESCCCCCCCCCCc1ccccc1S(=O)(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C16H26O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19;8-4-1-7(2-5-9)3-6-10/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19);8-10H,1-6H2
InChIKeyLCVLDGJFBZHYOX-UHFFFAOYSA-N
XLogP2.88
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.64
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecylbenzenesulfonic acid, triethanolamine salt
CID 33782
Benzenesulfonic acid, tridecyl-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
CID 3017294
Benzenesulfonic acid, dodecyl-, compd. with N,N-dimethyl-1-octadecanamine (1:1)
CID 175485
N,N-Bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81565
Ethanol, 2,2',2''-nitrilotris-, benzenesulfonate (1:1)
CID 163223
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

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid (CID 3048793) is 2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid is CCCCCCCCCCc1ccccc1S(=O)(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid?
The InChIKey is LCVLDGJFBZHYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)20(17,18)19;8-4-1-7(2-5-9)3-6-10/h10-11,13-14H,2-9,12H2,1H3,(H,17,18,19);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid has a molecular weight of 447.64 g/mol, XLogP of 2.88, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;2-decylbenzenesulfonic acid is sourced from PubChem (CID 3048793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).