5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium

C23H21N2O+ — CID 58823225

IUPAC5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium
SMILESCOc1ccc(Cn2c3[n+](c4ccccc42)Cc2cc(C)ccc2-3)cc1
InChIInChI=1S/C23H21N2O/c1-16-7-12-20-18(13-16)15-25-22-6-4-3-5-21(22)24(23(20)25)14-17-8-10-19(26-2)11-9-17/h3-13H,14-15H2,1-2H3/q+1
InChIKeyQWHGMEFUMAUZRM-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.32
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium

5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium (PubChem CID 58823225) has the molecular formula C23H21N2O+ and a molecular weight of 341.43 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium
PubChem CID58823225
Molecular FormulaC23H21N2O+
Molecular Weight341.43 g/mol
Exact Mass341.16
IUPAC Name5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium
SMILESCOc1ccc(Cn2c3[n+](c4ccccc42)Cc2cc(C)ccc2-3)cc1
InChIInChI=1S/C23H21N2O/c1-16-7-12-20-18(13-16)15-25-22-6-4-3-5-21(22)24(23(20)25)14-17-8-10-19(26-2)11-9-17/h3-13H,14-15H2,1-2H3/q+1
InChIKeyQWHGMEFUMAUZRM-UHFFFAOYSA-N
XLogP4.32
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium (CID 58823225) is 5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium is COc1ccc(Cn2c3[n+](c4ccccc42)Cc2cc(C)ccc2-3)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium?
The InChIKey is QWHGMEFUMAUZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O/c1-16-7-12-20-18(13-16)15-25-22-6-4-3-5-21(22)24(23(20)25)14-17-8-10-19(26-2)11-9-17/h3-13H,14-15H2,1-2H3/q+1.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium?
5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium has a molecular weight of 341.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-2-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium is sourced from PubChem (CID 58823225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).