dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid

C16H39NO9S — CID 174294727

IUPACdodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid
SMILESCCCCCCCCCCCCO.O=S(=O)(O)O.OCCONOCCO
InChIInChI=1S/C12H26O.C4H11NO4.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13;6-1-3-8-5-9-4-2-7;1-5(2,3)4/h13H,2-12H2,1H3;5-7H,1-4H2;(H2,1,2,3,4)
InChIKeyXXESWPRZCVZTEJ-UHFFFAOYSA-N
MW421.55 g/mol
LogP1.67
Rot. Bonds16

About dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid

dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid (PubChem CID 174294727) has the molecular formula C16H39NO9S and a molecular weight of 421.55 g/mol. Its IUPAC name is dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid.

Molecular Properties

Compound Namedodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid
PubChem CID174294727
Molecular FormulaC16H39NO9S
Molecular Weight421.55 g/mol
Exact Mass421.23
IUPAC Namedodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid
SMILESCCCCCCCCCCCCO.O=S(=O)(O)O.OCCONOCCO
InChIInChI=1S/C12H26O.C4H11NO4.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13;6-1-3-8-5-9-4-2-7;1-5(2,3)4/h13H,2-12H2,1H3;5-7H,1-4H2;(H2,1,2,3,4)
InChIKeyXXESWPRZCVZTEJ-UHFFFAOYSA-N
XLogP1.67
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dodecan-1-amine;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid
CID 175057935
2-(2-hydroxyethoxyamino)oxyethanol;tetradecyl hydrogen sulfate
CID 87776061
sulfuric acid;tetradecan-1-ol
CID 87699970
octan-1-ol;sulfuric acid;zinc
CID 174737842
sulfuric acid;tetradecane;tetradecan-1-ol;hydrate
CID 174900097
dodecan-1-ol;sulfane;sulfuric acid
CID 174348674
pentan-1-ol;sulfuric acid
CID 87844098
magnesium;dodecan-1-ol;hydride;sulfuric acid
CID 174836259
sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate
CID 173456985
sodium;hydride;pentan-1-ol;sulfuric acid
CID 175097757
2-hexoxyethanol;sulfuric acid
CID 87749798
sulfuric acid;tridecane
CID 91872702

Frequently Asked Questions

What is the IUPAC name of dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid?
The IUPAC name of dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid (CID 174294727) is dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid.
What is the SMILES notation for dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid?
The canonical SMILES for dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid is CCCCCCCCCCCCO.O=S(=O)(O)O.OCCONOCCO.
What is the InChIKey of dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid?
The InChIKey is XXESWPRZCVZTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C4H11NO4.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13;6-1-3-8-5-9-4-2-7;1-5(2,3)4/h13H,2-12H2,1H3;5-7H,1-4H2;(H2,1,2,3,4).
What are the key properties of dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid?
dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid has a molecular weight of 421.55 g/mol, XLogP of 1.67, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-ol;2-(2-hydroxyethoxyamino)oxyethanol;sulfuric acid is sourced from PubChem (CID 174294727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).