Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide

C₂₁H₂₀BrN₃O₂ — CID 164617012

About Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide

Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide (PubChem CID 164617012) has the molecular formula C₂₁H₂₀BrN₃O₂ and a molecular weight of 426.31 g/mol. Its IUPAC name is ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide.

Molecular Properties

• Compound Name: Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide
• PubChem CID: 164617012
• Molecular Formula: C₂₁H₂₀BrN₃O₂
• Molecular Weight: 426.31 g/mol
• Exact Mass: 425.07
• IUPAC Name: ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide
• SMILES: CCOC(=O)c1cc2c(c(C)n1)[n+](Cc1ccccc1)c1ccccn21.[Br-]
• InChI: InChI=1S/C21H20N3O2.BrH/c1-3-26-21(25)17-13-18-20(15(2)22-17)24(14-16-9-5-4-6-10-16)19-11-7-8-12-23(18)19;/h4-13H,3,14H2,1-2H3;1H/q+1;/p-1
• InChIKey: BRBLJAUADJGYAK-UHFFFAOYSA-M
• XLogP: 0.31
• TPSA: 47.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.31
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide?

The IUPAC name of Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide (CID 164617012) is ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide.

What is the SMILES notation for Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide?

The canonical SMILES for Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide is CCOC(=O)c1cc2c(c(C)n1)[n+](Cc1ccccc1)c1ccccn21.[Br-].

What is the InChIKey of Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide?

The InChIKey is BRBLJAUADJGYAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N3O2.BrH/c1-3-26-21(25)17-13-18-20(15(2)22-17)24(14-16-9-5-4-6-10-16)19-11-7-8-12-23(18)19;/h4-13H,3,14H2,1-2H3;1H/q+1;/p-1.

What are the key properties of Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide?

Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide has a molecular weight of 426.31 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 8-benzyl-6-methyl-1,5-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-4-carboxylate bromide is sourced from PubChem (CID 164617012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164617012 — identifiers, structure, computed properties (public domain)

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