triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide

C22H30INO — CID 20838079

IUPACtriethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide
SMILESCC[N+](CC)(CC)CCOc1ccccc1/C=C/c1ccccc1.[I-]
InChIInChI=1S/C22H30NO.HI/c1-4-23(5-2,6-3)18-19-24-22-15-11-10-14-21(22)17-16-20-12-8-7-9-13-20;/h7-17H,4-6,18-19H2,1-3H3;1H/q+1;/p-1/b17-16+;
InChIKeySUVQACHKQNNICD-CMBBICFISA-M
MW451.39 g/mol
LogP2.12
Rot. Bonds9

About triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide

triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide (PubChem CID 20838079) has the molecular formula C22H30INO and a molecular weight of 451.39 g/mol. Its IUPAC name is triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide.

Molecular Properties

Compound Nametriethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide
PubChem CID20838079
Molecular FormulaC22H30INO
Molecular Weight451.39 g/mol
Exact Mass451.14
IUPAC Nametriethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide
SMILESCC[N+](CC)(CC)CCOc1ccccc1/C=C/c1ccccc1.[I-]
InChIInChI=1S/C22H30NO.HI/c1-4-23(5-2,6-3)18-19-24-22-15-11-10-14-21(22)17-16-20-12-8-7-9-13-20;/h7-17H,4-6,18-19H2,1-3H3;1H/q+1;/p-1/b17-16+;
InChIKeySUVQACHKQNNICD-CMBBICFISA-M
XLogP2.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 52.12
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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Related Compounds

triethyl-[2-[4-[(Z)-2-phenylethenyl]phenoxy]ethyl]azanium
CID 6604856
1-(2-chloroethoxy)-2-[(E)-2-phenylethenyl]benzene
CID 22755686
2-[2-(2-phenylethenyl)phenoxy]ethanol
CID 70576558
triethyl-[2-[4-(2-naphthalen-1-ylethenyl)phenoxy]ethyl]azanium
CID 176732152
3-[2-[(E)-2-phenylethenyl]phenoxy]propan-1-amine
CID 20555192
3-[2-[(E)-2-phenylethenyl]phenoxy]propan-1-ol
CID 21078223
triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 123772067
1,2-diethoxy-3-(2-phenylethenyl)benzene
CID 67865300
triethyl-[2-[4-[2-(4-hydroxyphenyl)ethenyl]phenoxy]ethyl]azanium
CID 176732616
bis(1,2-bis[(E)-2-phenylethenyl]benzene);sulfane
CID 68618408
2-[2,3-bis[(E)-2-phenylethenyl]phenoxy]ethanol
CID 162493938
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide?
The IUPAC name of triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide (CID 20838079) is triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide.
What is the SMILES notation for triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide?
The canonical SMILES for triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide is CC[N+](CC)(CC)CCOc1ccccc1/C=C/c1ccccc1.[I-].
What is the InChIKey of triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide?
The InChIKey is SUVQACHKQNNICD-CMBBICFISA-M. The full InChI is InChI=1S/C22H30NO.HI/c1-4-23(5-2,6-3)18-19-24-22-15-11-10-14-21(22)17-16-20-12-8-7-9-13-20;/h7-17H,4-6,18-19H2,1-3H3;1H/q+1;/p-1/b17-16+;.
What are the key properties of triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide?
triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide has a molecular weight of 451.39 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide is sourced from PubChem (CID 20838079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).