1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide

C17H19BrN2O2 — CID 155515412

IUPAC1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCC[n+]1c2c(n(CC)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C17H19N2O2.BrH/c1-4-10-19-11(3)18(5-2)14-15(19)17(21)13-9-7-6-8-12(13)16(14)20;/h6-9H,4-5,10H2,1-3H3;1H/q+1;/p-1
InChIKeyZEABMPSSRLLZFO-UHFFFAOYSA-M
MW363.26 g/mol
LogP-0.71
Rot. Bonds3

About 1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide

1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 155515412) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID155515412
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESCCC[n+]1c2c(n(CC)c1C)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C17H19N2O2.BrH/c1-4-10-19-11(3)18(5-2)14-15(19)17(21)13-9-7-6-8-12(13)16(14)20;/h6-9H,4-5,10H2,1-3H3;1H/q+1;/p-1
InChIKeyZEABMPSSRLLZFO-UHFFFAOYSA-M
XLogP-0.71
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 155515412) is 1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is CCC[n+]1c2c(n(CC)c1C)C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is ZEABMPSSRLLZFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19N2O2.BrH/c1-4-10-19-11(3)18(5-2)14-15(19)17(21)13-9-7-6-8-12(13)16(14)20;/h6-9H,4-5,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide?
1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 363.26 g/mol, XLogP of -0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3-propylbenzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 155515412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).