2-hydroxyethyl hydrogen sulfate;N-methylethanamine

C5H15NO5S — CID 175477371

IUPAC2-hydroxyethyl hydrogen sulfate;N-methylethanamine
SMILESCCNC.O=S(=O)(O)OCCO
InChIInChI=1S/C3H9N.C2H6O5S/c1-3-4-2;3-1-2-7-8(4,5)6/h4H,3H2,1-2H3;3H,1-2H2,(H,4,5,6)
InChIKeyHMFKQZLJLRAYGI-UHFFFAOYSA-N
MW201.24 g/mol
LogP-0.98
Rot. Bonds4

About 2-hydroxyethyl hydrogen sulfate;N-methylethanamine

2-hydroxyethyl hydrogen sulfate;N-methylethanamine (PubChem CID 175477371) has the molecular formula C5H15NO5S and a molecular weight of 201.24 g/mol. Its IUPAC name is 2-hydroxyethyl hydrogen sulfate;N-methylethanamine.

Molecular Properties

Compound Name2-hydroxyethyl hydrogen sulfate;N-methylethanamine
PubChem CID175477371
Molecular FormulaC5H15NO5S
Molecular Weight201.24 g/mol
Exact Mass201.07
IUPAC Name2-hydroxyethyl hydrogen sulfate;N-methylethanamine
SMILESCCNC.O=S(=O)(O)OCCO
InChIInChI=1S/C3H9N.C2H6O5S/c1-3-4-2;3-1-2-7-8(4,5)6/h4H,3H2,1-2H3;3H,1-2H2,(H,4,5,6)
InChIKeyHMFKQZLJLRAYGI-UHFFFAOYSA-N
XLogP-0.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethyl hydrogen sulfate
CID 15300697
ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate
CID 129051064
propyl hydrogen sulfate;hydrate
CID 88639002
2-(2-hydroxyethoxyamino)oxyethanol;tetradecyl hydrogen sulfate
CID 87776061
ethoxyethane;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propyl hydrogen sulfate
CID 87747917
methanamine;propyl hydrogen sulfate
CID 174898654
dodecan-1-ol;2-[2-(2-hydroxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 88766044
16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
butyl hydrogen sulfate;phosphane
CID 173112718
ethyl hydrogen sulfate
CID 6004
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;methanesulfonic acid
CID 87626226
1-hydroxy-2-sulfosulfonyloxyethane
CID 150256319

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl hydrogen sulfate;N-methylethanamine?
The IUPAC name of 2-hydroxyethyl hydrogen sulfate;N-methylethanamine (CID 175477371) is 2-hydroxyethyl hydrogen sulfate;N-methylethanamine.
What is the SMILES notation for 2-hydroxyethyl hydrogen sulfate;N-methylethanamine?
The canonical SMILES for 2-hydroxyethyl hydrogen sulfate;N-methylethanamine is CCNC.O=S(=O)(O)OCCO.
What is the InChIKey of 2-hydroxyethyl hydrogen sulfate;N-methylethanamine?
The InChIKey is HMFKQZLJLRAYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N.C2H6O5S/c1-3-4-2;3-1-2-7-8(4,5)6/h4H,3H2,1-2H3;3H,1-2H2,(H,4,5,6).
What are the key properties of 2-hydroxyethyl hydrogen sulfate;N-methylethanamine?
2-hydroxyethyl hydrogen sulfate;N-methylethanamine has a molecular weight of 201.24 g/mol, XLogP of -0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl hydrogen sulfate;N-methylethanamine is sourced from PubChem (CID 175477371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).