2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine

C9H23N3O6S — CID 174739722

IUPAC2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine
SMILESC1CNCCN1.CC(O)C(=O)O.NCCS(=O)(=O)O
InChIInChI=1S/C4H10N2.C3H6O3.C2H7NO3S/c1-2-6-4-3-5-1;1-2(4)3(5)6;3-1-2-7(4,5)6/h5-6H,1-4H2;2,4H,1H3,(H,5,6);1-3H2,(H,4,5,6)
InChIKeyIXTUTDWZJRCAEU-UHFFFAOYSA-N
MW301.37 g/mol
LogP-2.54
Rot. Bonds3

About 2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine

2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine (PubChem CID 174739722) has the molecular formula C9H23N3O6S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine
PubChem CID174739722
Molecular FormulaC9H23N3O6S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Name2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine
SMILESC1CNCCN1.CC(O)C(=O)O.NCCS(=O)(=O)O
InChIInChI=1S/C4H10N2.C3H6O3.C2H7NO3S/c1-2-6-4-3-5-1;1-2(4)3(5)6;3-1-2-7(4,5)6/h5-6H,1-4H2;2,4H,1H3,(H,5,6);1-3H2,(H,4,5,6)
InChIKeyIXTUTDWZJRCAEU-UHFFFAOYSA-N
XLogP-2.54
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.37
LogP ≤ 5-2.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine?
The IUPAC name of 2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine (CID 174739722) is 2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine.
What is the SMILES notation for 2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine?
The canonical SMILES for 2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine is C1CNCCN1.CC(O)C(=O)O.NCCS(=O)(=O)O.
What is the InChIKey of 2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine?
The InChIKey is IXTUTDWZJRCAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.C3H6O3.C2H7NO3S/c1-2-6-4-3-5-1;1-2(4)3(5)6;3-1-2-7(4,5)6/h5-6H,1-4H2;2,4H,1H3,(H,5,6);1-3H2,(H,4,5,6).
What are the key properties of 2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine?
2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine has a molecular weight of 301.37 g/mol, XLogP of -2.54, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;2-hydroxypropanoic acid;piperazine is sourced from PubChem (CID 174739722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).