dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium

C13H25N2O3+ — CID 88870797

IUPACdimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium
SMILESC=C(C)C(=O)OC(C)[N+](C)(C)CC(=O)NCCC
InChIInChI=1S/C13H24N2O3/c1-7-8-14-12(16)9-15(5,6)11(4)18-13(17)10(2)3/h11H,2,7-9H2,1,3-6H3/p+1
InChIKeyGNBYOBRLZANGDN-UHFFFAOYSA-O
MW257.35 g/mol
LogP1.05
Rot. Bonds7

About dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium

dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium (PubChem CID 88870797) has the molecular formula C13H25N2O3+ and a molecular weight of 257.35 g/mol. Its IUPAC name is dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium
PubChem CID88870797
Molecular FormulaC13H25N2O3+
Molecular Weight257.35 g/mol
Exact Mass257.19
IUPAC Namedimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium
SMILESC=C(C)C(=O)OC(C)[N+](C)(C)CC(=O)NCCC
InChIInChI=1S/C13H24N2O3/c1-7-8-14-12(16)9-15(5,6)11(4)18-13(17)10(2)3/h11H,2,7-9H2,1,3-6H3/p+1
InChIKeyGNBYOBRLZANGDN-UHFFFAOYSA-O
XLogP1.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium?
The IUPAC name of dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium (CID 88870797) is dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium.
What is the SMILES notation for dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium?
The canonical SMILES for dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium is C=C(C)C(=O)OC(C)[N+](C)(C)CC(=O)NCCC.
What is the InChIKey of dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium?
The InChIKey is GNBYOBRLZANGDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H24N2O3/c1-7-8-14-12(16)9-15(5,6)11(4)18-13(17)10(2)3/h11H,2,7-9H2,1,3-6H3/p+1.
What are the key properties of dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium?
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium has a molecular weight of 257.35 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-[2-oxo-2-(propylamino)ethyl]azanium is sourced from PubChem (CID 88870797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).