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

C15H31N2O5S+ — CID 89398813

IUPAC4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid
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)/p+1
InChIKeyKYZINKYIXMKZFM-UHFFFAOYSA-O
MW351.49 g/mol
LogP0.66
Rot. Bonds10

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

4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid (PubChem CID 89398813) has the molecular formula C15H31N2O5S+ and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid
PubChem CID89398813
Molecular FormulaC15H31N2O5S+
Molecular Weight351.49 g/mol
Exact Mass351.19
IUPAC Name4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid
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)/p+1
InChIKeyKYZINKYIXMKZFM-UHFFFAOYSA-O
XLogP0.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-sulfonic acid?
The IUPAC name of 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid (CID 89398813) is 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is KYZINKYIXMKZFM-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid?
4-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]butane-1-sulfonic acid has a molecular weight of 351.49 g/mol, XLogP of 0.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 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-sulfonic acid is sourced from PubChem (CID 89398813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).