1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium

C26H25N2+ — CID 158108447

IUPAC1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
SMILESCCc1cc(-c2ccccc2)cc(CC)c1-n1cc[n+]2c1-c1ccccc1C2
InChIInChI=1S/C26H25N2/c1-3-19-16-23(21-10-6-5-7-11-21)17-20(4-2)25(19)28-15-14-27-18-22-12-8-9-13-24(22)26(27)28/h5-17H,3-4,18H2,1-2H3/q+1
InChIKeyLAEHKSUYOSTEDS-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.59
Rot. Bonds4

About 1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium

1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium (PubChem CID 158108447) has the molecular formula C26H25N2+ and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium.

Molecular Properties

Compound Name1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
PubChem CID158108447
Molecular FormulaC26H25N2+
Molecular Weight365.50 g/mol
Exact Mass365.20
IUPAC Name1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium
SMILESCCc1cc(-c2ccccc2)cc(CC)c1-n1cc[n+]2c1-c1ccccc1C2
InChIInChI=1S/C26H25N2/c1-3-19-16-23(21-10-6-5-7-11-21)17-20(4-2)25(19)28-15-14-27-18-22-12-8-9-13-24(22)26(27)28/h5-17H,3-4,18H2,1-2H3/q+1
InChIKeyLAEHKSUYOSTEDS-UHFFFAOYSA-N
XLogP5.59
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium?
The IUPAC name of 1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium (CID 158108447) is 1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium.
What is the SMILES notation for 1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium?
The canonical SMILES for 1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium is CCc1cc(-c2ccccc2)cc(CC)c1-n1cc[n+]2c1-c1ccccc1C2.
What is the InChIKey of 1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium?
The InChIKey is LAEHKSUYOSTEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2/c1-3-19-16-23(21-10-6-5-7-11-21)17-20(4-2)25(19)28-15-14-27-18-22-12-8-9-13-24(22)26(27)28/h5-17H,3-4,18H2,1-2H3/q+1.
What are the key properties of 1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium?
1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium has a molecular weight of 365.50 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethyl-4-phenylphenyl)-5H-imidazo[2,1-a]isoindol-4-ium is sourced from PubChem (CID 158108447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).