diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide

C21H28INO — CID 6434791

IUPACdiethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide
SMILESCC[N+](C)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIInChI=1S/C21H28NO.HI/c1-4-22(3,5-2)17-18-23-21-15-13-20(14-16-21)12-11-19-9-7-6-8-10-19;/h6-16H,4-5,17-18H2,1-3H3;1H/q+1;/p-1/b12-11+;
InChIKeyALTCHFUOYJHLAE-CALJPSDSSA-M
MW437.37 g/mol
LogP1.73
Rot. Bonds8

About diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide

diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide (PubChem CID 6434791) has the molecular formula C21H28INO and a molecular weight of 437.37 g/mol. Its IUPAC name is diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide.

Molecular Properties

Compound Namediethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide
PubChem CID6434791
Molecular FormulaC21H28INO
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Namediethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide
SMILESCC[N+](C)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIInChI=1S/C21H28NO.HI/c1-4-22(3,5-2)17-18-23-21-15-13-20(14-16-21)12-11-19-9-7-6-8-10-19;/h6-16H,4-5,17-18H2,1-3H3;1H/q+1;/p-1/b12-11+;
InChIKeyALTCHFUOYJHLAE-CALJPSDSSA-M
XLogP1.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide?
The IUPAC name of diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide (CID 6434791) is diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide.
What is the SMILES notation for diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide?
The canonical SMILES for diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide is CC[N+](C)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-].
What is the InChIKey of diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide?
The InChIKey is ALTCHFUOYJHLAE-CALJPSDSSA-M. The full InChI is InChI=1S/C21H28NO.HI/c1-4-22(3,5-2)17-18-23-21-15-13-20(14-16-21)12-11-19-9-7-6-8-10-19;/h6-16H,4-5,17-18H2,1-3H3;1H/q+1;/p-1/b12-11+;.
What are the key properties of diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide?
diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide has a molecular weight of 437.37 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide is sourced from PubChem (CID 6434791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).