trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium

C28H44N2O2+2 — CID 102058066

IUPACtrimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium
SMILESCC/C(=C(\CC)c1ccc(OCC[N+](C)(C)C)cc1)c1ccc(OCC[N+](C)(C)C)cc1
InChIInChI=1S/C28H44N2O2/c1-9-27(23-11-15-25(16-12-23)31-21-19-29(3,4)5)28(10-2)24-13-17-26(18-14-24)32-22-20-30(6,7)8/h11-18H,9-10,19-22H2,1-8H3/q+2/b28-27-
InChIKeyJQEUPBPDCUVEHA-DQSJHHFOSA-N
MW440.67 g/mol
LogP5.59
Rot. Bonds12

About trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium

trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium (PubChem CID 102058066) has the molecular formula C28H44N2O2+2 and a molecular weight of 440.67 g/mol. Its IUPAC name is trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium
PubChem CID102058066
Molecular FormulaC28H44N2O2+2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Nametrimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium
SMILESCC/C(=C(\CC)c1ccc(OCC[N+](C)(C)C)cc1)c1ccc(OCC[N+](C)(C)C)cc1
InChIInChI=1S/C28H44N2O2/c1-9-27(23-11-15-25(16-12-23)31-21-19-29(3,4)5)28(10-2)24-13-17-26(18-14-24)32-22-20-30(6,7)8/h11-18H,9-10,19-22H2,1-8H3/q+2/b28-27-
InChIKeyJQEUPBPDCUVEHA-DQSJHHFOSA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.59
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'}

Analyze trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenoxy)ethyl-trimethylazanium
CID 3026734
4-[4-(4-dodecoxyphenyl)hex-3-en-3-yl]phenol
CID 72958463
triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium
CID 44611206
2-[4-[(2E,4E)-4-[4-[2-[diethyl(methyl)azaniumyl]ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl-diethyl-methylazanium
CID 24833143
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
4-(4-acetylphenoxy)butyl-trimethylazanium bromide
CID 71336135
sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate
CID 158307439
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
4-[(E)-1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
CID 73386689
N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine
CID 91042186
4-[2-[4-(4-hydroxybutoxy)phenyl]-1-(4-hydroxyphenyl)but-1-enyl]phenol
CID 16743767
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
CID 70876118

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium (CID 102058066) is trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium is CC/C(=C(\CC)c1ccc(OCC[N+](C)(C)C)cc1)c1ccc(OCC[N+](C)(C)C)cc1.
What is the InChIKey of trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium?
The InChIKey is JQEUPBPDCUVEHA-DQSJHHFOSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-9-27(23-11-15-25(16-12-23)31-21-19-29(3,4)5)28(10-2)24-13-17-26(18-14-24)32-22-20-30(6,7)8/h11-18H,9-10,19-22H2,1-8H3/q+2/b28-27-.
What are the key properties of trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium?
trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium has a molecular weight of 440.67 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-[(Z)-4-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]hex-3-en-3-yl]phenoxy]ethyl]azanium is sourced from PubChem (CID 102058066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).