4-methyl-4-oxidomorpholin-4-ium;hydrate

C5H13NO3 — CID 2724197

IUPAC4-methyl-4-oxidomorpholin-4-ium;hydrate
SMILESC[N+]1([O-])CCOCC1.O
InChIInChI=1S/C5H11NO2.H2O/c1-6(7)2-4-8-5-3-6;/h2-5H2,1H3;1H2
InChIKeyWAZPLXZGZWWXDQ-UHFFFAOYSA-N
MW135.16 g/mol
LogP-0.86
Rot. Bonds

About 4-methyl-4-oxidomorpholin-4-ium;hydrate

4-methyl-4-oxidomorpholin-4-ium;hydrate (PubChem CID 2724197) has the molecular formula C5H13NO3 and a molecular weight of 135.16 g/mol. Its IUPAC name is 4-methyl-4-oxidomorpholin-4-ium;hydrate.

Molecular Properties

Compound Name4-methyl-4-oxidomorpholin-4-ium;hydrate
PubChem CID2724197
Molecular FormulaC5H13NO3
Molecular Weight135.16 g/mol
Exact Mass135.09
IUPAC Name4-methyl-4-oxidomorpholin-4-ium;hydrate
SMILESC[N+]1([O-])CCOCC1.O
InChIInChI=1S/C5H11NO2.H2O/c1-6(7)2-4-8-5-3-6;/h2-5H2,1H3;1H2
InChIKeyWAZPLXZGZWWXDQ-UHFFFAOYSA-N
XLogP-0.86
TPSA63.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-oxidomorpholin-4-ium;hydrate?
The IUPAC name of 4-methyl-4-oxidomorpholin-4-ium;hydrate (CID 2724197) is 4-methyl-4-oxidomorpholin-4-ium;hydrate.
What is the SMILES notation for 4-methyl-4-oxidomorpholin-4-ium;hydrate?
The canonical SMILES for 4-methyl-4-oxidomorpholin-4-ium;hydrate is C[N+]1([O-])CCOCC1.O.
What is the InChIKey of 4-methyl-4-oxidomorpholin-4-ium;hydrate?
The InChIKey is WAZPLXZGZWWXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.H2O/c1-6(7)2-4-8-5-3-6;/h2-5H2,1H3;1H2.
What are the key properties of 4-methyl-4-oxidomorpholin-4-ium;hydrate?
4-methyl-4-oxidomorpholin-4-ium;hydrate has a molecular weight of 135.16 g/mol, XLogP of -0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-oxidomorpholin-4-ium;hydrate is sourced from PubChem (CID 2724197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).