2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid

C20H45NO7S — CID 162089252

IUPAC2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid
SMILESCCCCCCCCCCCCCCC(CO)N(CCO)CCO.O=S(=O)(O)O
InChIInChI=1S/C20H43NO3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(19-24)21(15-17-22)16-18-23;1-5(2,3)4/h20,22-24H,2-19H2,1H3;(H2,1,2,3,4)
InChIKeyZDJMPRXUNOLCIE-UHFFFAOYSA-N
MW443.65 g/mol
LogP3.07
Rot. Bonds19

About 2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid

2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid (PubChem CID 162089252) has the molecular formula C20H45NO7S and a molecular weight of 443.65 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid
PubChem CID162089252
Molecular FormulaC20H45NO7S
Molecular Weight443.65 g/mol
Exact Mass443.29
IUPAC Name2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid
SMILESCCCCCCCCCCCCCCC(CO)N(CCO)CCO.O=S(=O)(O)O
InChIInChI=1S/C20H43NO3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(19-24)21(15-17-22)16-18-23;1-5(2,3)4/h20,22-24H,2-19H2,1H3;(H2,1,2,3,4)
InChIKeyZDJMPRXUNOLCIE-UHFFFAOYSA-N
XLogP3.07
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.65
LogP ≤ 53.07
H-Bond Donors ≤ 55
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

azane;2-[bis(2-hydroxyethyl)amino]tetradecan-1-ol;sulfuric acid
CID 174235324
2-[dodecyl(2-hydroxyethyl)amino]tetracosan-1-ol
CID 157153844
2-[decan-4-yl(2-hydroxyethyl)amino]ethanol
CID 169095504
2-[hexacosan-13-yl(methyl)amino]ethanol
CID 87981075
5-methyldodecan-1-ol;sulfuric acid
CID 87950603
11-methylhexadecan-1-ol;sulfuric acid
CID 87591913
10-methylhexadecan-1-ol;sulfuric acid
CID 87592711
2-[1-hydroxybutan-2-yl(2-hydroxyethyl)amino]ethanesulfonic acid
CID 170223353
[2-[2-hydroxyethyl(1-hydroxyhexadecan-2-yl)amino]-2-oxoethyl]-trimethylazanium
CID 175579288
sulfuric acid;tetradecan-1-ol
CID 87699970
sulfuric acid;tridecane
CID 91872702
2,6-dimethyldodecan-1-ol;sulfuric acid
CID 87950586

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid (CID 162089252) is 2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid is CCCCCCCCCCCCCCC(CO)N(CCO)CCO.O=S(=O)(O)O.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid?
The InChIKey is ZDJMPRXUNOLCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO3.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(19-24)21(15-17-22)16-18-23;1-5(2,3)4/h20,22-24H,2-19H2,1H3;(H2,1,2,3,4).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid?
2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid has a molecular weight of 443.65 g/mol, XLogP of 3.07, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]hexadecan-1-ol;sulfuric acid is sourced from PubChem (CID 162089252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).