2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate

C28H53NO6S — CID 175445836

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.OCCN(CCO)CCO
InChIInChI=1S/C22H38O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22;8-4-1-7(2-5-9)3-6-10/h15-17,19-20H,2-14,18,21H2,1H3;8-10H,1-6H2
InChIKeyLVXOOFXCBKJHQL-UHFFFAOYSA-N
MW531.80 g/mol
LogP5.14
Rot. Bonds23

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

2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate (PubChem CID 175445836) has the molecular formula C28H53NO6S and a molecular weight of 531.80 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate
PubChem CID175445836
Molecular FormulaC28H53NO6S
Molecular Weight531.80 g/mol
Exact Mass531.36
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.OCCN(CCO)CCO
InChIInChI=1S/C22H38O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22;8-4-1-7(2-5-9)3-6-10/h15-17,19-20H,2-14,18,21H2,1H3;8-10H,1-6H2
InChIKeyLVXOOFXCBKJHQL-UHFFFAOYSA-N
XLogP5.14
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.80
LogP ≤ 55.14
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_1', 'substructure': 'N/A'}

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Related Compounds

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
CID 157384687
CID 157384687
N,N-dimethylmethanamine;octyl benzenesulfonate
CID 174627358
azane;dodecyl benzenesulfonate
CID 172704339
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate (CID 175445836) is 2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate is CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate?
The InChIKey is LVXOOFXCBKJHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22;8-4-1-7(2-5-9)3-6-10/h15-17,19-20H,2-14,18,21H2,1H3;8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate?
2-[bis(2-hydroxyethyl)amino]ethanol;hexadecyl benzenesulfonate has a molecular weight of 531.80 g/mol, XLogP of 5.14, 23 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;hexadecyl benzenesulfonate is sourced from PubChem (CID 175445836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).