2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate

C16H32N3O5+ — CID 22178957

IUPAC2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate
SMILESC=C(C)C(=O)NCC[N+](C)(C)CCC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C11H20N2O3.C5H11NO2/c1-9(2)11(16)12-6-8-13(3,4)7-5-10(14)15;1-6(2,3)4-5(7)8/h1,5-8H2,2-4H3,(H-,12,14,15,16);4H2,1-3H3/p+1
InChIKeyFGLOCEDFKWZTOQ-UHFFFAOYSA-O
MW346.45 g/mol
LogP-1.33
Rot. Bonds9

About 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate

2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate (PubChem CID 22178957) has the molecular formula C16H32N3O5+ and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate
PubChem CID22178957
Molecular FormulaC16H32N3O5+
Molecular Weight346.45 g/mol
Exact Mass346.23
IUPAC Name2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate
SMILESC=C(C)C(=O)NCC[N+](C)(C)CCC(=O)O.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C11H20N2O3.C5H11NO2/c1-9(2)11(16)12-6-8-13(3,4)7-5-10(14)15;1-6(2,3)4-5(7)8/h1,5-8H2,2-4H3,(H-,12,14,15,16);4H2,1-3H3/p+1
InChIKeyFGLOCEDFKWZTOQ-UHFFFAOYSA-O
XLogP-1.33
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate with MolForge

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Related Compounds

trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;hydroiodide
CID 118388931
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
[3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 138394841
carboxymethyl-ethyl-methyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 144752674
hydrogen sulfate;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 118388929
butanoic acid;2-(trimethylazaniumyl)acetate
CID 173357806
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
CID 87182014
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 18000449

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate (CID 22178957) is 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate is C=C(C)C(=O)NCC[N+](C)(C)CCC(=O)O.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate?
The InChIKey is FGLOCEDFKWZTOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O3.C5H11NO2/c1-9(2)11(16)12-6-8-13(3,4)7-5-10(14)15;1-6(2,3)4-5(7)8/h1,5-8H2,2-4H3,(H-,12,14,15,16);4H2,1-3H3/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate?
2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate has a molecular weight of 346.45 g/mol, XLogP of -1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 22178957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).