2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid

C18H36N2O6S — CID 91054062

IUPAC2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C10H21NO4S.C8H15NO2/c1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-7(2)8(10)11-6-5-9(3)4/h6-7H2,1-5H3,(H,11,12)(H,13,14,15);1,5-6H2,2-4H3
InChIKeyFNBMEYNXCQYOFC-UHFFFAOYSA-N
MW408.56 g/mol
LogP1.87
Rot. Bonds9

About 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid

2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid (PubChem CID 91054062) has the molecular formula C18H36N2O6S and a molecular weight of 408.56 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid
PubChem CID91054062
Molecular FormulaC18H36N2O6S
Molecular Weight408.56 g/mol
Exact Mass408.23
IUPAC Name2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C10H21NO4S.C8H15NO2/c1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-7(2)8(10)11-6-5-9(3)4/h6-7H2,1-5H3,(H,11,12)(H,13,14,15);1,5-6H2,2-4H3
InChIKeyFNBMEYNXCQYOFC-UHFFFAOYSA-N
XLogP1.87
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 123265095
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl hydrogen sulfate
CID 173011820
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethanamine;hydrobromide
CID 175228289
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethane;formaldehyde
CID 142905886
2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid;2-phosphonooxyethyl 2,2-dimethylbutanoate
CID 90784070
butyl 2-methylprop-2-enoate;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 87280234
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl acetate
CID 131725052
butanedioic acid;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 19967472
2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 159218034
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethyl 2-hydroxyprop-2-enoate
CID 174893121
[3-[2-(dimethylamino)ethoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659289

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid (CID 91054062) is 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid is C=C(C)C(=O)OCCN(C)C.CCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid?
The InChIKey is FNBMEYNXCQYOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S.C8H15NO2/c1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-7(2)8(10)11-6-5-9(3)4/h6-7H2,1-5H3,(H,11,12)(H,13,14,15);1,5-6H2,2-4H3.
What are the key properties of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid?
2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid has a molecular weight of 408.56 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 91054062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).