2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate

C14H28NO6S+ — CID 167097476

IUPAC2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate
SMILESCCCC(=O)OCC[N+]1(CCCS(=O)(=O)OC)CCOCC1
InChIInChI=1S/C14H28NO6S/c1-3-5-14(16)21-12-9-15(7-10-20-11-8-15)6-4-13-22(17,18)19-2/h3-13H2,1-2H3/q+1
InChIKeyDQZQGIVZLSOZGG-UHFFFAOYSA-N
MW338.45 g/mol
LogP0.54
Rot. Bonds10

About 2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate

2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate (PubChem CID 167097476) has the molecular formula C14H28NO6S+ and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate.

Molecular Properties

Compound Name2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate
PubChem CID167097476
Molecular FormulaC14H28NO6S+
Molecular Weight338.45 g/mol
Exact Mass338.16
IUPAC Name2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate
SMILESCCCC(=O)OCC[N+]1(CCCS(=O)(=O)OC)CCOCC1
InChIInChI=1S/C14H28NO6S/c1-3-5-14(16)21-12-9-15(7-10-20-11-8-15)6-4-13-22(17,18)19-2/h3-13H2,1-2H3/q+1
InChIKeyDQZQGIVZLSOZGG-UHFFFAOYSA-N
XLogP0.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate?
The IUPAC name of 2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate (CID 167097476) is 2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate.
What is the SMILES notation for 2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate?
The canonical SMILES for 2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate is CCCC(=O)OCC[N+]1(CCCS(=O)(=O)OC)CCOCC1.
What is the InChIKey of 2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate?
The InChIKey is DQZQGIVZLSOZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO6S/c1-3-5-14(16)21-12-9-15(7-10-20-11-8-15)6-4-13-22(17,18)19-2/h3-13H2,1-2H3/q+1.
What are the key properties of 2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate?
2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate has a molecular weight of 338.45 g/mol, XLogP of 0.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxysulfonylpropyl)morpholin-4-ium-4-yl]ethyl butanoate is sourced from PubChem (CID 167097476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).