1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium

C31H29N2O2+ — CID 102107303

IUPAC1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium
SMILESCCOc1ccc(-n2c[n+](-c3ccc(OCC)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C31H29N2O2/c1-3-34-28-19-15-26(16-20-28)32-23-33(27-17-21-29(22-18-27)35-4-2)31(25-13-9-6-10-14-25)30(32)24-11-7-5-8-12-24/h5-23H,3-4H2,1-2H3/q+1
InChIKeySOTJYKLIMHMAJN-UHFFFAOYSA-N
MW461.59 g/mol
LogP6.89
Rot. Bonds8

About 1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium

1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium (PubChem CID 102107303) has the molecular formula C31H29N2O2+ and a molecular weight of 461.59 g/mol. Its IUPAC name is 1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium
PubChem CID102107303
Molecular FormulaC31H29N2O2+
Molecular Weight461.59 g/mol
Exact Mass461.22
IUPAC Name1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium
SMILESCCOc1ccc(-n2c[n+](-c3ccc(OCC)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C31H29N2O2/c1-3-34-28-19-15-26(16-20-28)32-23-33(27-17-21-29(22-18-27)35-4-2)31(25-13-9-6-10-14-25)30(32)24-11-7-5-8-12-24/h5-23H,3-4H2,1-2H3/q+1
InChIKeySOTJYKLIMHMAJN-UHFFFAOYSA-N
XLogP6.89
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)benzimidazole
CID 175001446
3-(4-ethoxyphenyl)-4,5-diphenyl-1,3-oxazol-2-one
CID 95170020
2-(4-ethoxyphenyl)-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-7-one
CID 1234259
2-(4-ethoxyphenyl)-6-phenylthiopyrylium
CID 154276267
ethoxybenzene chloride
CID 21193593
1-ethoxy-4-phenylbenzene;phenol
CID 174652155
ethoxybenzene tetrafluoroborate
CID 174807216
1-(4-ethoxyphenyl)-3-(4-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,3]diazepin-4-ium
CID 163409445
5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione
CID 4126193
5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide
CID 45046253
1-(4-ethoxyphenyl)-5-(2-fluorophenyl)pyridin-2-one
CID 58426176
ethoxybenzene;molecular iodine
CID 67763605

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium?
The IUPAC name of 1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium (CID 102107303) is 1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium.
What is the SMILES notation for 1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium?
The canonical SMILES for 1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium is CCOc1ccc(-n2c[n+](-c3ccc(OCC)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium?
The InChIKey is SOTJYKLIMHMAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2O2/c1-3-34-28-19-15-26(16-20-28)32-23-33(27-17-21-29(22-18-27)35-4-2)31(25-13-9-6-10-14-25)30(32)24-11-7-5-8-12-24/h5-23H,3-4H2,1-2H3/q+1.
What are the key properties of 1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium?
1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium has a molecular weight of 461.59 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethoxyphenyl)-4,5-diphenylimidazol-1-ium is sourced from PubChem (CID 102107303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).