triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium

C58H92N4O4+4 — CID 44611206

IUPACtriethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium
SMILESCC[N+](CC)(CC)CCOc1ccc(C(=C(c2ccc(OCC[N+](CC)(CC)CC)cc2)c2ccc(OCC[N+](CC)(CC)CC)cc2)c2ccc(OCC[N+](CC)(CC)CC)cc2)cc1
InChIInChI=1S/C58H92N4O4/c1-13-59(14-2,15-3)41-45-63-53-33-25-49(26-34-53)57(50-27-35-54(36-28-50)64-46-42-60(16-4,17-5)18-6)58(51-29-37-55(38-30-51)65-47-43-61(19-7,20-8)21-9)52-31-39-56(40-32-52)66-48-44-62(22-10,23-11)24-12/h25-40H,13-24,41-48H2,1-12H3/q+4
InChIKeyBJTXLSWOOXDZBQ-UHFFFAOYSA-N
MW909.40 g/mol
LogP11.72
Rot. Bonds32

About triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium

triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium (PubChem CID 44611206) has the molecular formula C58H92N4O4+4 and a molecular weight of 909.40 g/mol. Its IUPAC name is triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium.

Molecular Properties

Compound Nametriethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium
PubChem CID44611206
Molecular FormulaC58H92N4O4+4
Molecular Weight909.40 g/mol
Exact Mass908.71
IUPAC Nametriethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium
SMILESCC[N+](CC)(CC)CCOc1ccc(C(=C(c2ccc(OCC[N+](CC)(CC)CC)cc2)c2ccc(OCC[N+](CC)(CC)CC)cc2)c2ccc(OCC[N+](CC)(CC)CC)cc2)cc1
InChIInChI=1S/C58H92N4O4/c1-13-59(14-2,15-3)41-45-63-53-33-25-49(26-34-53)57(50-27-35-54(36-28-50)64-46-42-60(16-4,17-5)18-6)58(51-29-37-55(38-30-51)65-47-43-61(19-7,20-8)21-9)52-31-39-56(40-32-52)66-48-44-62(22-10,23-11)24-12/h25-40H,13-24,41-48H2,1-12H3/q+4
InChIKeyBJTXLSWOOXDZBQ-UHFFFAOYSA-N
XLogP11.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.40
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium
CID 139213254
4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide
CID 159603734
2-(4-tert-butylphenoxy)ethyl-triethylazanium
CID 3026407
triethyl-[2-(4-ethylphenoxy)ethyl]azanium bromide
CID 3026634
triethyl-[2-[4-[2-(4-hydroxyphenyl)ethenyl]phenoxy]ethyl]azanium
CID 176732616
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
triethyl-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenoxy]ethyl]azanium
CID 176732614
triethyl-[2-[4-[(Z)-2-phenylethenyl]phenoxy]ethyl]azanium
CID 6604856
trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium
CID 102058066
triethyl(2-naphthalen-2-yloxyethyl)azanium bromide
CID 12889861
2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium
CID 24833143
triethyl-[2-[2-(2-phenoxyethoxy)ethoxy]ethyl]azanium
CID 57258749

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium?
The IUPAC name of triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium (CID 44611206) is triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium.
What is the SMILES notation for triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium?
The canonical SMILES for triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium is CC[N+](CC)(CC)CCOc1ccc(C(=C(c2ccc(OCC[N+](CC)(CC)CC)cc2)c2ccc(OCC[N+](CC)(CC)CC)cc2)c2ccc(OCC[N+](CC)(CC)CC)cc2)cc1.
What is the InChIKey of triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium?
The InChIKey is BJTXLSWOOXDZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H92N4O4/c1-13-59(14-2,15-3)41-45-63-53-33-25-49(26-34-53)57(50-27-35-54(36-28-50)64-46-42-60(16-4,17-5)18-6)58(51-29-37-55(38-30-51)65-47-43-61(19-7,20-8)21-9)52-31-39-56(40-32-52)66-48-44-62(22-10,23-11)24-12/h25-40H,13-24,41-48H2,1-12H3/q+4.
What are the key properties of triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium?
triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium has a molecular weight of 909.40 g/mol, XLogP of 11.72, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium is sourced from PubChem (CID 44611206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).