methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate

C15H31N2O5S+ — CID 167097488

IUPACmethyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate
SMILESCCC(C)C(=O)NCC[N+]1(CCCS(=O)(=O)OC)CCOCC1
InChIInChI=1S/C15H30N2O5S/c1-4-14(2)15(18)16-6-8-17(9-11-22-12-10-17)7-5-13-23(19,20)21-3/h14H,4-13H2,1-3H3/p+1
InChIKeyVKYSYJTYRMDVPA-UHFFFAOYSA-O
MW351.49 g/mol
LogP0.36
Rot. Bonds10

About methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate

methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate (PubChem CID 167097488) has the molecular formula C15H31N2O5S+ and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate
PubChem CID167097488
Molecular FormulaC15H31N2O5S+
Molecular Weight351.49 g/mol
Exact Mass351.19
IUPAC Namemethyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate
SMILESCCC(C)C(=O)NCC[N+]1(CCCS(=O)(=O)OC)CCOCC1
InChIInChI=1S/C15H30N2O5S/c1-4-14(2)15(18)16-6-8-17(9-11-22-12-10-17)7-5-13-23(19,20)21-3/h14H,4-13H2,1-3H3/p+1
InChIKeyVKYSYJTYRMDVPA-UHFFFAOYSA-O
XLogP0.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate?
The IUPAC name of methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate (CID 167097488) is methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate.
What is the SMILES notation for methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate?
The canonical SMILES for methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate is CCC(C)C(=O)NCC[N+]1(CCCS(=O)(=O)OC)CCOCC1.
What is the InChIKey of methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate?
The InChIKey is VKYSYJTYRMDVPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H30N2O5S/c1-4-14(2)15(18)16-6-8-17(9-11-22-12-10-17)7-5-13-23(19,20)21-3/h14H,4-13H2,1-3H3/p+1.
What are the key properties of methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate?
methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate has a molecular weight of 351.49 g/mol, XLogP of 0.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate is sourced from PubChem (CID 167097488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).