2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate

C6H15NO7S — CID 173125507

IUPAC2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate
SMILESCN(CC=O)CCO.COOS(=O)(=O)O
InChIInChI=1S/C5H11NO2.CH4O5S/c1-6(2-4-7)3-5-8;1-5-6-7(2,3)4/h4,8H,2-3,5H2,1H3;1H3,(H,2,3,4)
InChIKeyKRNFWLYHSHWDKO-UHFFFAOYSA-N
MW245.25 g/mol
LogP-1.52
Rot. Bonds6

About 2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate

2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate (PubChem CID 173125507) has the molecular formula C6H15NO7S and a molecular weight of 245.25 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate.

Molecular Properties

Compound Name2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate
PubChem CID173125507
Molecular FormulaC6H15NO7S
Molecular Weight245.25 g/mol
Exact Mass245.06
IUPAC Name2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate
SMILESCN(CC=O)CCO.COOS(=O)(=O)O
InChIInChI=1S/C5H11NO2.CH4O5S/c1-6(2-4-7)3-5-8;1-5-6-7(2,3)4/h4,8H,2-3,5H2,1H3;1H3,(H,2,3,4)
InChIKeyKRNFWLYHSHWDKO-UHFFFAOYSA-N
XLogP-1.52
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate
CID 175588943
2-[2-hydroxyethyl(methyl)amino]ethanol;sulfamic acid
CID 174686265
2-[methyl-[2-(methylamino)ethyl]amino]acetaldehyde
CID 45087438
2-(dimethylamino)ethanol;sulfuric acid
CID 11557415
N,N-dimethylformamide;sulfoperoxy hydrogen sulfate
CID 22602657
2-[methyl-[(Z)-pent-2-enyl]amino]ethanol
CID 90058860
2-[[(E)-but-2-enyl]-methylamino]ethanol;ethane
CID 144566611
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol
CID 169191994
2-[2-hydroxyethyl(methyl)amino]ethyl sulfate
CID 59107411
4-[2-hydroxyethyl(methyl)amino]-2-methylbut-2-enoic acid
CID 77075072
2-[tert-butyl(2-hydroxyethyl)amino]acetaldehyde
CID 91396061
2-[2-hydroxyethyl(propyl)amino]acetaldehyde
CID 62051333

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate?
The IUPAC name of 2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate (CID 173125507) is 2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate.
What is the SMILES notation for 2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate?
The canonical SMILES for 2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate is CN(CC=O)CCO.COOS(=O)(=O)O.
What is the InChIKey of 2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate?
The InChIKey is KRNFWLYHSHWDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.CH4O5S/c1-6(2-4-7)3-5-8;1-5-6-7(2,3)4/h4,8H,2-3,5H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate?
2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate has a molecular weight of 245.25 g/mol, XLogP of -1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(methyl)amino]acetaldehyde;methoxy hydrogen sulfate is sourced from PubChem (CID 173125507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).