1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione

C21H19N2O3+ — CID 155525683

IUPAC1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione
SMILESCCOc1ccc(-n2c3c([n+](C)c2C)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H19N2O3/c1-4-26-15-11-9-14(10-12-15)23-13(2)22(3)18-19(23)21(25)17-8-6-5-7-16(17)20(18)24/h5-12H,4H2,1-3H3/q+1
InChIKeyRKFRGIBSCOKWCV-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.78
Rot. Bonds3

About 1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione

1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione (PubChem CID 155525683) has the molecular formula C21H19N2O3+ and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione
PubChem CID155525683
Molecular FormulaC21H19N2O3+
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione
SMILESCCOc1ccc(-n2c3c([n+](C)c2C)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H19N2O3/c1-4-26-15-11-9-14(10-12-15)23-13(2)22(3)18-19(23)21(25)17-8-6-5-7-16(17)20(18)24/h5-12H,4H2,1-3H3/q+1
InChIKeyRKFRGIBSCOKWCV-UHFFFAOYSA-N
XLogP2.78
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione (CID 155525683) is 1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione is CCOc1ccc(-n2c3c([n+](C)c2C)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione?
The InChIKey is RKFRGIBSCOKWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O3/c1-4-26-15-11-9-14(10-12-15)23-13(2)22(3)18-19(23)21(25)17-8-6-5-7-16(17)20(18)24/h5-12H,4H2,1-3H3/q+1.
What are the key properties of 1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione?
1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione has a molecular weight of 347.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione is sourced from PubChem (CID 155525683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).