4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid

C9H19NO15S3 — CID 67900576

IUPAC4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
SMILESCNCC(O)c1ccc(O)c(O)c1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C9H13NO3.3H2O4S/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;3*1-5(2,3)4/h2-4,9-13H,5H2,1H3;3*(H2,1,2,3,4)
InChIKeyFXRKRNWMHRTQTD-UHFFFAOYSA-N
MW477.44 g/mol
LogP-1.61
Rot. Bonds3

About 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid (PubChem CID 67900576) has the molecular formula C9H19NO15S3 and a molecular weight of 477.44 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid.

Molecular Properties

Compound Name4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
PubChem CID67900576
Molecular FormulaC9H19NO15S3
Molecular Weight477.44 g/mol
Exact Mass476.99
IUPAC Name4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
SMILESCNCC(O)c1ccc(O)c(O)c1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C9H13NO3.3H2O4S/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;3*1-5(2,3)4/h2-4,9-13H,5H2,1H3;3*(H2,1,2,3,4)
InChIKeyFXRKRNWMHRTQTD-UHFFFAOYSA-N
XLogP-1.61
TPSA296.52 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 5-1.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
CID 175014264
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 23618421
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
CID 174867789
[2-hydroxy-4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate
CID 53471836
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid
CID 67900579
2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
CID 20598480
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 67465587

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid?
The IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid (CID 67900576) is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid.
What is the SMILES notation for 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid?
The canonical SMILES for 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid is CNCC(O)c1ccc(O)c(O)c1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid?
The InChIKey is FXRKRNWMHRTQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.3H2O4S/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;3*1-5(2,3)4/h2-4,9-13H,5H2,1H3;3*(H2,1,2,3,4).
What are the key properties of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid?
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid has a molecular weight of 477.44 g/mol, XLogP of -1.61, 3 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid is sourced from PubChem (CID 67900576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).