1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide

C20H19BrN4O3 — CID 11178236

IUPAC1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCOCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1
InChIKeyQBIYUDDJPRGKNJ-UHFFFAOYSA-M
MW443.30 g/mol
LogP-1.65
Rot. Bonds5

About 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide

1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 11178236) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID11178236
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Name1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCOCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1
InChIKeyQBIYUDDJPRGKNJ-UHFFFAOYSA-M
XLogP-1.65
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

Sepantronium
CID 10126189
Naphth(2',3':4,5)imidazo(1,2-a)pyridine-6,11-dione
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3-Butyl-1-ethyl-2-methylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155514000
2-Methyl-1,3-di(propan-2-yl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155531698
2-Methyl-1-propan-2-yl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
CID 155568874
Naphtho(1',2':4,5)imidazo(1,2-a)pyridine-5,6-dione
CID 253684
1-Ethyl-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione
CID 4082365
2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione
CID 122368191
Antibacterial agent 62
CID 163198546
[3-(4-methylphenyl)-5-[(E)-morpholin-4-ylmethylideneamino]imidazol-4-yl]-phenylmethanone
CID 6160351
Cambridge id 6044383
CID 1405586
2,3-Dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 422099

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 11178236) is 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide is COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is QBIYUDDJPRGKNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 443.30 g/mol, XLogP of -1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-methyl-3-(pyrazin-2-ylmethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 11178236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).