2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate

C20H38N2O3 — CID 126688640

IUPAC2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate
SMILESC=CC(=O)N(CC)CCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C20H38N2O3/c1-5-19(23)21(6-2)16-14-12-10-8-7-9-11-13-15-17-22(3,4)18-20(24)25/h5H,1,6-18H2,2-4H3
InChIKeyNQZCVZJEDKYEGD-UHFFFAOYSA-N
MW354.54 g/mol
LogP2.36
Rot. Bonds16

About 2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate

2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate (PubChem CID 126688640) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate
PubChem CID126688640
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Name2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate
SMILESC=CC(=O)N(CC)CCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C20H38N2O3/c1-5-19(23)21(6-2)16-14-12-10-8-7-9-11-13-15-17-22(3,4)18-20(24)25/h5H,1,6-18H2,2-4H3
InChIKeyNQZCVZJEDKYEGD-UHFFFAOYSA-N
XLogP2.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 52.36
H-Bond Donors ≤ 50
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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Related Compounds

N-decyl-N-ethylprop-2-enamide;hydrazine
CID 158315253
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
6-[ethyl(prop-2-enoyl)amino]hexylphosphonic acid
CID 102525241
N-[3-(diethylamino)propyl]-N-ethylprop-2-enamide
CID 102991803
[2-(diethylamino)-2-oxoethyl]-[6-[[2-(diethylamino)-2-oxoethyl]-dimethylazaniumyl]hexyl]-dimethylazanium
CID 24833322
(2Z,4E)-N'-ethyl-N'-[3-[ethyl(prop-2-enoyl)amino]propyl]-N-methyl-N-[3-[methyl(prop-2-enoyl)amino]propyl]hexa-2,4-dienediamide
CID 135296269
N,N-bis(5-hydroxypentyl)prop-2-enamide
CID 87130034
2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
CID 135274056
9-[ethyl(prop-2-enoyl)amino]nonyl dihydrogen phosphate
CID 142375192
N-ethyl-N-[2-[2-[2-[ethyl(prop-2-enoyl)amino]ethoxy]ethoxy]ethyl]prop-2-enamide
CID 101483878
N-decyl-N-(2-ethoxyethyl)prop-2-enamide
CID 150859933
N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649780

Frequently Asked Questions

What is the IUPAC name of 2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate (CID 126688640) is 2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate is C=CC(=O)N(CC)CCCCCCCCCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate?
The InChIKey is NQZCVZJEDKYEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-5-19(23)21(6-2)16-14-12-10-8-7-9-11-13-15-17-22(3,4)18-20(24)25/h5H,1,6-18H2,2-4H3.
What are the key properties of 2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate?
2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate has a molecular weight of 354.54 g/mol, XLogP of 2.36, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 126688640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).