dimethylamino propanoate;methanesulfonic acid

C6H15NO5S — CID 90220718

IUPACdimethylamino propanoate;methanesulfonic acid
SMILESCCC(=O)ON(C)C.CS(=O)(=O)O
InChIInChI=1S/C5H11NO2.CH4O3S/c1-4-5(7)8-6(2)3;1-5(2,3)4/h4H2,1-3H3;1H3,(H,2,3,4)
InChIKeyKIHBYAUPALTWRS-UHFFFAOYSA-N
MW213.25 g/mol
LogP-0.08
Rot. Bonds2

About dimethylamino propanoate;methanesulfonic acid

dimethylamino propanoate;methanesulfonic acid (PubChem CID 90220718) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is dimethylamino propanoate;methanesulfonic acid.

Molecular Properties

Compound Namedimethylamino propanoate;methanesulfonic acid
PubChem CID90220718
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Namedimethylamino propanoate;methanesulfonic acid
SMILESCCC(=O)ON(C)C.CS(=O)(=O)O
InChIInChI=1S/C5H11NO2.CH4O3S/c1-4-5(7)8-6(2)3;1-5(2,3)4/h4H2,1-3H3;1H3,(H,2,3,4)
InChIKeyKIHBYAUPALTWRS-UHFFFAOYSA-N
XLogP-0.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;methanesulfonic acid?
The IUPAC name of dimethylamino propanoate;methanesulfonic acid (CID 90220718) is dimethylamino propanoate;methanesulfonic acid.
What is the SMILES notation for dimethylamino propanoate;methanesulfonic acid?
The canonical SMILES for dimethylamino propanoate;methanesulfonic acid is CCC(=O)ON(C)C.CS(=O)(=O)O.
What is the InChIKey of dimethylamino propanoate;methanesulfonic acid?
The InChIKey is KIHBYAUPALTWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.CH4O3S/c1-4-5(7)8-6(2)3;1-5(2,3)4/h4H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of dimethylamino propanoate;methanesulfonic acid?
dimethylamino propanoate;methanesulfonic acid has a molecular weight of 213.25 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino propanoate;methanesulfonic acid is sourced from PubChem (CID 90220718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).