dimethylamino propanoate;2-hydroxyethanesulfonic acid

C7H17NO6S — CID 90220414

IUPACdimethylamino propanoate;2-hydroxyethanesulfonic acid
SMILESCCC(=O)ON(C)C.O=S(=O)(O)CCO
InChIInChI=1S/C5H11NO2.C2H6O4S/c1-4-5(7)8-6(2)3;3-1-2-7(4,5)6/h4H2,1-3H3;3H,1-2H2,(H,4,5,6)
InChIKeyAHJVHDJDOSCRCM-UHFFFAOYSA-N
MW243.28 g/mol
LogP-0.72
Rot. Bonds4

About dimethylamino propanoate;2-hydroxyethanesulfonic acid

dimethylamino propanoate;2-hydroxyethanesulfonic acid (PubChem CID 90220414) has the molecular formula C7H17NO6S and a molecular weight of 243.28 g/mol. Its IUPAC name is dimethylamino propanoate;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Namedimethylamino propanoate;2-hydroxyethanesulfonic acid
PubChem CID90220414
Molecular FormulaC7H17NO6S
Molecular Weight243.28 g/mol
Exact Mass243.08
IUPAC Namedimethylamino propanoate;2-hydroxyethanesulfonic acid
SMILESCCC(=O)ON(C)C.O=S(=O)(O)CCO
InChIInChI=1S/C5H11NO2.C2H6O4S/c1-4-5(7)8-6(2)3;3-1-2-7(4,5)6/h4H2,1-3H3;3H,1-2H2,(H,4,5,6)
InChIKeyAHJVHDJDOSCRCM-UHFFFAOYSA-N
XLogP-0.72
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethylamino propanoate;2-hydroxyethanesulfonic acid?
The IUPAC name of dimethylamino propanoate;2-hydroxyethanesulfonic acid (CID 90220414) is dimethylamino propanoate;2-hydroxyethanesulfonic acid.
What is the SMILES notation for dimethylamino propanoate;2-hydroxyethanesulfonic acid?
The canonical SMILES for dimethylamino propanoate;2-hydroxyethanesulfonic acid is CCC(=O)ON(C)C.O=S(=O)(O)CCO.
What is the InChIKey of dimethylamino propanoate;2-hydroxyethanesulfonic acid?
The InChIKey is AHJVHDJDOSCRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C2H6O4S/c1-4-5(7)8-6(2)3;3-1-2-7(4,5)6/h4H2,1-3H3;3H,1-2H2,(H,4,5,6).
What are the key properties of dimethylamino propanoate;2-hydroxyethanesulfonic acid?
dimethylamino propanoate;2-hydroxyethanesulfonic acid has a molecular weight of 243.28 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino propanoate;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 90220414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).