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

C23H30INO2 — CID 6435673

IUPACtriethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide
SMILESCC[N+](CC)(CC)CCOC(=O)c1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIInChI=1S/C23H30NO2.HI/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;1H/q+1;/p-1/b13-12+;
InChIKeyJRAVKAZUQPXWHT-UEIGIMKUSA-M
MW479.40 g/mol
LogP1.89
Rot. Bonds9

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

triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide (PubChem CID 6435673) has the molecular formula C23H30INO2 and a molecular weight of 479.40 g/mol. Its IUPAC name is triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide.

Molecular Properties

Compound Nametriethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide
PubChem CID6435673
Molecular FormulaC23H30INO2
Molecular Weight479.40 g/mol
Exact Mass479.13
IUPAC Nametriethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide
SMILESCC[N+](CC)(CC)CCOC(=O)c1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIInChI=1S/C23H30NO2.HI/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;1H/q+1;/p-1/b13-12+;
InChIKeyJRAVKAZUQPXWHT-UEIGIMKUSA-M
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide?
The IUPAC name of triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide (CID 6435673) is triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide.
What is the SMILES notation for triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide?
The canonical SMILES for triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide is CC[N+](CC)(CC)CCOC(=O)c1ccc(/C=C/c2ccccc2)cc1.[I-].
What is the InChIKey of triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide?
The InChIKey is JRAVKAZUQPXWHT-UEIGIMKUSA-M. The full InChI is InChI=1S/C23H30NO2.HI/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;1H/q+1;/p-1/b13-12+;.
What are the key properties of triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide?
triethyl-[2-[4-[(E)-2-phenylethenyl]benzoyl]oxyethyl]azanium iodide has a molecular weight of 479.40 g/mol, XLogP of 1.89, 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 iodide is sourced from PubChem (CID 6435673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).