triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium

C23H30NO2+ — CID 6435674

IUPACtriethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium
SMILESCC[N+](CC)(CC)CCOC(=O)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H30NO2/c1-4-24(5-2,6-3)18-19-26-23(25)22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20/h7-17H,4-6,18-19H2,1-3H3/q+1/b13-12+
InChIKeyRHWJQZRAMKNZEJ-OUKQBFOZSA-N
MW352.50 g/mol
LogP4.89
Rot. Bonds9

About triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium

triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium (PubChem CID 6435674) has the molecular formula C23H30NO2+ and a molecular weight of 352.50 g/mol. Its IUPAC name is triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium.

Molecular Properties

Compound Nametriethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium
PubChem CID6435674
Molecular FormulaC23H30NO2+
Molecular Weight352.50 g/mol
Exact Mass352.23
IUPAC Nametriethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium
SMILESCC[N+](CC)(CC)CCOC(=O)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H30NO2/c1-4-24(5-2,6-3)18-19-26-23(25)22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20/h7-17H,4-6,18-19H2,1-3H3/q+1/b13-12+
InChIKeyRHWJQZRAMKNZEJ-OUKQBFOZSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexylcaine
CID 10770
Dibutyl terephthalate
CID 16066
Amylocaine
CID 10767
Hexylcaine Hydrochloride
CID 102426
Meprylcaine
CID 4065
1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
CID 101925
Amyleine hydrochloride
CID 10766
Piperocaine Hydrochloride
CID 10781
Benzoylcholine chloride
CID 76298
Piperocaine
CID 10782
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
3-Fluoro-benzoic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2912528

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium?
The IUPAC name of triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium (CID 6435674) is triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium.
What is the SMILES notation for triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium?
The canonical SMILES for triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium is CC[N+](CC)(CC)CCOC(=O)c1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium?
The InChIKey is RHWJQZRAMKNZEJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H30NO2/c1-4-24(5-2,6-3)18-19-26-23(25)22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20/h7-17H,4-6,18-19H2,1-3H3/q+1/b13-12+.
What are the key properties of triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium?
triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium has a molecular weight of 352.50 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium is sourced from PubChem (CID 6435674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).