4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate

C15H30N2O5S — CID 123299572

IUPAC4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate
SMILESCCC(C)C(=O)NCC[N+]1(CCCCS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C15H30N2O5S/c1-3-14(2)15(18)16-6-8-17(9-11-22-12-10-17)7-4-5-13-23(19,20)21/h14H,3-13H2,1-2H3,(H-,16,18,19,20,21)
InChIKeyKYZINKYIXMKZFM-UHFFFAOYSA-N
MW350.48 g/mol
LogP0.32
Rot. Bonds10

About 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate

4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate (PubChem CID 123299572) has the molecular formula C15H30N2O5S and a molecular weight of 350.48 g/mol. Its IUPAC name is 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate
PubChem CID123299572
Molecular FormulaC15H30N2O5S
Molecular Weight350.48 g/mol
Exact Mass350.19
IUPAC Name4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate
SMILESCCC(C)C(=O)NCC[N+]1(CCCCS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C15H30N2O5S/c1-3-14(2)15(18)16-6-8-17(9-11-22-12-10-17)7-4-5-13-23(19,20)21/h14H,3-13H2,1-2H3,(H-,16,18,19,20,21)
InChIKeyKYZINKYIXMKZFM-UHFFFAOYSA-N
XLogP0.32
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate?
The IUPAC name of 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate (CID 123299572) is 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate?
The canonical SMILES for 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate is CCC(C)C(=O)NCC[N+]1(CCCCS(=O)(=O)[O-])CCOCC1.
What is the InChIKey of 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate?
The InChIKey is KYZINKYIXMKZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O5S/c1-3-14(2)15(18)16-6-8-17(9-11-22-12-10-17)7-4-5-13-23(19,20)21/h14H,3-13H2,1-2H3,(H-,16,18,19,20,21).
What are the key properties of 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate?
4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate has a molecular weight of 350.48 g/mol, XLogP of 0.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonate is sourced from PubChem (CID 123299572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).