2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate

C11H20N2O3 — CID 11368171

IUPAC2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-5-7-13(3,4)8-10(14)15/h1,5-8H2,2-4H3,(H-,12,14,15,16)
InChIKeyYKUSCXGLCUEWME-UHFFFAOYSA-N
MW228.29 g/mol
LogP-1.10
Rot. Bonds7

About 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate

2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate (PubChem CID 11368171) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate
PubChem CID11368171
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-5-7-13(3,4)8-10(14)15/h1,5-8H2,2-4H3,(H-,12,14,15,16)
InChIKeyYKUSCXGLCUEWME-UHFFFAOYSA-N
XLogP-1.10
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate (CID 11368171) is 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate is C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate?
The InChIKey is YKUSCXGLCUEWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-9(2)11(16)12-6-5-7-13(3,4)8-10(14)15/h1,5-8H2,2-4H3,(H-,12,14,15,16).
What are the key properties of 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate?
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate has a molecular weight of 228.29 g/mol, XLogP of -1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetate is sourced from PubChem (CID 11368171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).