diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate

C13H27NO5S — CID 141188243

IUPACdiethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)[O-].CC[NH+](CC)CCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S.C6H10O2/c1-3-8(4-2)6-5-7-12(9,10)11;1-3-4-5(2)6(7)8/h3-7H2,1-2H3,(H,9,10,11);4H,3H2,1-2H3,(H,7,8)
InChIKeySXQJJUFZKRJMDP-UHFFFAOYSA-N
MW309.43 g/mol
LogP-0.72
Rot. Bonds8

About diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate

diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate (PubChem CID 141188243) has the molecular formula C13H27NO5S and a molecular weight of 309.43 g/mol. Its IUPAC name is diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate.

Molecular Properties

Compound Namediethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate
PubChem CID141188243
Molecular FormulaC13H27NO5S
Molecular Weight309.43 g/mol
Exact Mass309.16
IUPAC Namediethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)[O-].CC[NH+](CC)CCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S.C6H10O2/c1-3-8(4-2)6-5-7-12(9,10)11;1-3-4-5(2)6(7)8/h3-7H2,1-2H3,(H,9,10,11);4H,3H2,1-2H3,(H,7,8)
InChIKeySXQJJUFZKRJMDP-UHFFFAOYSA-N
XLogP-0.72
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate?
The IUPAC name of diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate (CID 141188243) is diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate.
What is the SMILES notation for diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate?
The canonical SMILES for diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate is CCC=C(C)C(=O)[O-].CC[NH+](CC)CCCS(=O)(=O)O.
What is the InChIKey of diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate?
The InChIKey is SXQJJUFZKRJMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S.C6H10O2/c1-3-8(4-2)6-5-7-12(9,10)11;1-3-4-5(2)6(7)8/h3-7H2,1-2H3,(H,9,10,11);4H,3H2,1-2H3,(H,7,8).
What are the key properties of diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate?
diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate has a molecular weight of 309.43 g/mol, XLogP of -0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(3-sulfopropyl)azanium;2-methylpent-2-enoate is sourced from PubChem (CID 141188243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).