triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium

C17H26NO2+ — CID 123772067

IUPACtriethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
SMILESCC[N+](CC)(CC)CCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C17H26NO2/c1-4-18(5-2,6-3)14-15-20-17(19)13-12-16-10-8-7-9-11-16/h7-13H,4-6,14-15H2,1-3H3/q+1
InChIKeyZCAAGVKHJOBBLB-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.12
Rot. Bonds8

About triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium

triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium (PubChem CID 123772067) has the molecular formula C17H26NO2+ and a molecular weight of 276.40 g/mol. Its IUPAC name is triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Nametriethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
PubChem CID123772067
Molecular FormulaC17H26NO2+
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Nametriethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
SMILESCC[N+](CC)(CC)CCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C17H26NO2/c1-4-18(5-2,6-3)14-15-20-17(19)13-12-16-10-8-7-9-11-16/h7-13H,4-6,14-15H2,1-3H3/q+1
InChIKeyZCAAGVKHJOBBLB-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl-dimethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 134479452
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
butyl-diethyl-[2-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl]azanium iodide
CID 11385668
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium;2-[(E)-but-2-enoyl]oxyethyl-ethyl-dipropylazanium;2-[(E)-but-2-enoyl]oxyethyl-triethylazanium;2-[(E)-but-2-enoyl]oxyethyl-trimethylazanium;butyl-ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-propylazanium;triethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium;trimethyl-[2-[(E)-3-phenylprop-2-enoyl]oxyethyl]azanium
CID 162025909
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
triethyl-[2-[4-[(Z)-2-phenylethenyl]phenoxy]ethyl]azanium
CID 6604856
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
2-ethenylsulfanylethyl (E)-3-phenylprop-2-enoate
CID 70468065
3-(2-methoxyphenoxy)propyl (E)-3-phenylprop-2-enoate
CID 5357048
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium (CID 123772067) is triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium is CC[N+](CC)(CC)CCOC(=O)C=Cc1ccccc1.
What is the InChIKey of triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is ZCAAGVKHJOBBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO2/c1-4-18(5-2,6-3)14-15-20-17(19)13-12-16-10-8-7-9-11-16/h7-13H,4-6,14-15H2,1-3H3/q+1.
What are the key properties of triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium?
triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 276.40 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 123772067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).