2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium

C38H38NO+ — CID 139213254

IUPAC2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium
SMILESC#Cc1ccc(C(=C(c2ccccc2)c2ccc(OCC[N+](CC)(CC)CC)cc2)c2ccc(C#C)cc2)cc1
InChIInChI=1S/C38H38NO/c1-6-30-16-20-33(21-17-30)38(34-22-18-31(7-2)19-23-34)37(32-14-12-11-13-15-32)35-24-26-36(27-25-35)40-29-28-39(8-3,9-4)10-5/h1-2,11-27H,8-10,28-29H2,3-5H3/q+1
InChIKeyBOOZIGBGGUNBQZ-UHFFFAOYSA-N
MW524.73 g/mol
LogP7.91
Rot. Bonds11

About 2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium

2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium (PubChem CID 139213254) has the molecular formula C38H38NO+ and a molecular weight of 524.73 g/mol. Its IUPAC name is 2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium.

Molecular Properties

Compound Name2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium
PubChem CID139213254
Molecular FormulaC38H38NO+
Molecular Weight524.73 g/mol
Exact Mass524.29
IUPAC Name2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium
SMILESC#Cc1ccc(C(=C(c2ccccc2)c2ccc(OCC[N+](CC)(CC)CC)cc2)c2ccc(C#C)cc2)cc1
InChIInChI=1S/C38H38NO/c1-6-30-16-20-33(21-17-30)38(34-22-18-31(7-2)19-23-34)37(32-14-12-11-13-15-32)35-24-26-36(27-25-35)40-29-28-39(8-3,9-4)10-5/h1-2,11-27H,8-10,28-29H2,3-5H3/q+1
InChIKeyBOOZIGBGGUNBQZ-UHFFFAOYSA-N
XLogP7.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium 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

triethyl-[2-[4-[1,2,2-tris[4-[2-(triethylazaniumyl)ethoxy]phenyl]ethenyl]phenoxy]ethyl]azanium
CID 44611206
4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide
CID 159603734
triethyl-[2-[4-[(Z)-2-phenylethenyl]phenoxy]ethyl]azanium
CID 6604856
2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
CID 15847386
triethyl-[2-[2-(2-phenoxyethoxy)ethoxy]ethyl]azanium
CID 57258749
2-(4-tert-butylphenoxy)ethyl-triethylazanium
CID 3026407
1-(2-bromoethoxy)-4-[2-[4-(2-bromoethoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 66591459
3-[4-[1-[4-(3-hydroxypropoxy)phenyl]-2,2-diphenylethenyl]phenoxy]propan-1-ol
CID 177306952
1-(2-bromoethoxy)-4-(1,2,2-triphenylethenyl)benzene
CID 132516293
1-bromobutane;butyl 3-[4-[2-[4-(3-butoxy-3-oxoprop-1-ynyl)phenyl]-1,2-diphenylethenyl]phenyl]prop-2-ynoate;1-deuteriopropan-2-one;1-ethynyl-4-[2-(4-ethynylphenyl)-1,2-diphenylethenyl]benzene
CID 159599025
triethyl(12-phenoxydodecyl)azanium bromide
CID 42631033
1-(2-azidoethoxy)-4-[(E)-2-[4-(2-azidoethoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 53348773

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium?
The IUPAC name of 2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium (CID 139213254) is 2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium.
What is the SMILES notation for 2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium?
The canonical SMILES for 2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium is C#Cc1ccc(C(=C(c2ccccc2)c2ccc(OCC[N+](CC)(CC)CC)cc2)c2ccc(C#C)cc2)cc1.
What is the InChIKey of 2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium?
The InChIKey is BOOZIGBGGUNBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38NO/c1-6-30-16-20-33(21-17-30)38(34-22-18-31(7-2)19-23-34)37(32-14-12-11-13-15-32)35-24-26-36(27-25-35)40-29-28-39(8-3,9-4)10-5/h1-2,11-27H,8-10,28-29H2,3-5H3/q+1.
What are the key properties of 2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium?
2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium has a molecular weight of 524.73 g/mol, XLogP of 7.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,2-bis(4-ethynylphenyl)-1-phenylethenyl]phenoxy]ethyl-triethylazanium is sourced from PubChem (CID 139213254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).