1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium

C20H22IN2OSe+ — CID 139217839

IUPAC1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CCOC(C[Se]c2ccccc2)c2cccc(I)c2)c1
InChIInChI=1S/C20H22IN2OSe/c1-22-10-11-23(16-22)12-13-24-20(17-6-5-7-18(21)14-17)15-25-19-8-3-2-4-9-19/h2-11,14,16,20H,12-13,15H2,1H3/q+1
InChIKeyRJWCAZDSAZYCLW-UHFFFAOYSA-N
MW512.27 g/mol
LogP3.12
Rot. Bonds8

About 1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium

1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium (PubChem CID 139217839) has the molecular formula C20H22IN2OSe+ and a molecular weight of 512.27 g/mol. Its IUPAC name is 1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium
PubChem CID139217839
Molecular FormulaC20H22IN2OSe+
Molecular Weight512.27 g/mol
Exact Mass512.99
IUPAC Name1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CCOC(C[Se]c2ccccc2)c2cccc(I)c2)c1
InChIInChI=1S/C20H22IN2OSe/c1-22-10-11-23(16-22)12-13-24-20(17-6-5-7-18(21)14-17)15-25-19-8-3-2-4-9-19/h2-11,14,16,20H,12-13,15H2,1H3/q+1
InChIKeyRJWCAZDSAZYCLW-UHFFFAOYSA-N
XLogP3.12
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium 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

1-methyl-3-(2-phenylselanylethyl)imidazol-1-ium
CID 102101332
1-(3-iodophenyl)-2-phenylselanylethanol
CID 139217896
1-[2-[1-(3-iodophenyl)ethenoxy]ethyl]-3-methylimidazol-3-ium tetrafluoroborate
CID 139217860
(2-phenyl-2-phenylmethoxyethyl)selanylbenzene
CID 122224986
1-benzyl-3-methylimidazol-3-ium chloride
CID 10560335
1-benzyl-3-methylimidazol-3-ium;gold(1+);chloride
CID 25070370
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
2-(3-methylimidazol-3-ium-1-yl)ethyl 2-hydroxybenzoate
CID 127029511
2-(3-iodophenyl)-2-methoxyethanamine
CID 130518588
1-[3-[2-iodo-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium
CID 122452434
1-[(2-methoxyphenyl)selanylmethyl]-3-methylimidazol-3-ium
CID 52921499
octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173104343

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium?
The IUPAC name of 1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium (CID 139217839) is 1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium.
What is the SMILES notation for 1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium?
The canonical SMILES for 1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium is C[n+]1ccn(CCOC(C[Se]c2ccccc2)c2cccc(I)c2)c1.
What is the InChIKey of 1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium?
The InChIKey is RJWCAZDSAZYCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN2OSe/c1-22-10-11-23(16-22)12-13-24-20(17-6-5-7-18(21)14-17)15-25-19-8-3-2-4-9-19/h2-11,14,16,20H,12-13,15H2,1H3/q+1.
What are the key properties of 1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium?
1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium has a molecular weight of 512.27 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium is sourced from PubChem (CID 139217839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).