3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide

C24H17BrN2O3 — CID 164613680

IUPAC3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESC[n+]1cn(CC(=O)c2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C24H17N2O3.BrH/c1-25-14-26(13-20(27)17-11-10-15-6-2-3-7-16(15)12-17)22-21(25)23(28)18-8-4-5-9-19(18)24(22)29;/h2-12,14H,13H2,1H3;1H/q+1;/p-1
InChIKeyBPWSPSLKPALLEI-UHFFFAOYSA-M
MW461.32 g/mol
LogP0.13
Rot. Bonds3

About 3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide

3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide (PubChem CID 164613680) has the molecular formula C24H17BrN2O3 and a molecular weight of 461.32 g/mol. Its IUPAC name is 3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide.

Molecular Properties

Compound Name3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
PubChem CID164613680
Molecular FormulaC24H17BrN2O3
Molecular Weight461.32 g/mol
Exact Mass460.04
IUPAC Name3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide
SMILESC[n+]1cn(CC(=O)c2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C24H17N2O3.BrH/c1-25-14-26(13-20(27)17-11-10-15-6-2-3-7-16(15)12-17)22-21(25)23(28)18-8-4-5-9-19(18)24(22)29;/h2-12,14H,13H2,1H3;1H/q+1;/p-1
InChIKeyBPWSPSLKPALLEI-UHFFFAOYSA-M
XLogP0.13
TPSA60.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 50.13
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 3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The IUPAC name of 3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide (CID 164613680) is 3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide.
What is the SMILES notation for 3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The canonical SMILES for 3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide is C[n+]1cn(CC(=O)c2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
The InChIKey is BPWSPSLKPALLEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17N2O3.BrH/c1-25-14-26(13-20(27)17-11-10-15-6-2-3-7-16(15)12-17)22-21(25)23(28)18-8-4-5-9-19(18)24(22)29;/h2-12,14H,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide?
3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide has a molecular weight of 461.32 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-naphthalen-2-yl-2-oxoethyl)benzo[f]benzimidazol-3-ium-4,9-dione bromide is sourced from PubChem (CID 164613680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).