1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione

C17H19N2O4+ — CID 149134584

IUPAC1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione
SMILESCOCCn1c[n+](CCOC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H19N2O4/c1-22-9-7-18-11-19(8-10-23-2)15-14(18)16(20)12-5-3-4-6-13(12)17(15)21/h3-6,11H,7-10H2,1-2H3/q+1
InChIKeyRDUYQHYYUPYOCS-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.84
Rot. Bonds6

About 1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione

1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione (PubChem CID 149134584) has the molecular formula C17H19N2O4+ and a molecular weight of 315.35 g/mol. Its IUPAC name is 1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione.

Molecular Properties

Compound Name1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione
PubChem CID149134584
Molecular FormulaC17H19N2O4+
Molecular Weight315.35 g/mol
Exact Mass315.13
IUPAC Name1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione
SMILESCOCCn1c[n+](CCOC)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H19N2O4/c1-22-9-7-18-11-19(8-10-23-2)15-14(18)16(20)12-5-3-4-6-13(12)17(15)21/h3-6,11H,7-10H2,1-2H3/q+1
InChIKeyRDUYQHYYUPYOCS-UHFFFAOYSA-N
XLogP0.84
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 Bromide
CID 11178236
Sepantronium
CID 10126189
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
1h-Naphtho[2,3-d]imidazole-4,9-dione
CID 225436
1-Ethyl-2-methyl-1H-naphtho[2,3-d]imidazole-4,9-dione
CID 4082365
2-(Chloromethyl)-1,3-dimethylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 9995582
1,2,3-Trimethylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 20725736
3-Benzyl-6,6-dimethyl-3,5,6,7-tetrahydro-benzoimidazol-4-one
CID 141724609
Antibacterial agent 62
CID 163198546
2,3-Dimethyl-1-phenylbenzo[f]benzimidazol-3-ium-4,9-dione
CID 422099

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The IUPAC name of 1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione (CID 149134584) is 1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione.
What is the SMILES notation for 1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The canonical SMILES for 1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione is COCCn1c[n+](CCOC)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione?
The InChIKey is RDUYQHYYUPYOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O4/c1-22-9-7-18-11-19(8-10-23-2)15-14(18)16(20)12-5-3-4-6-13(12)17(15)21/h3-6,11H,7-10H2,1-2H3/q+1.
What are the key properties of 1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione?
1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione has a molecular weight of 315.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-4,9-dione is sourced from PubChem (CID 149134584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).