4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate

C17H18BrN3O3S — CID 5009402

About 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate

4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate (PubChem CID 5009402) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate.

Molecular Properties

• Compound Name: 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
• PubChem CID: 5009402
• Molecular Formula: C17H18BrN3O3S
• Molecular Weight: 424.32 g/mol
• Exact Mass: 423.03
• IUPAC Name: 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate
• SMILES: COc1cc(Br)cc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1[O-]
• InChI: InChI=1S/C17H18BrN3O3S/c1-21-4-3-9-12(7-21)25-17-13(9)16(23)19-15(20-17)10-5-8(18)6-11(24-2)14(10)22/h5-6,15,20,22H,3-4,7H2,1-2H3,(H,19,23)
• InChIKey: BNJJEGJYFCYZKL-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 77.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.32
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?

The IUPAC name of 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate (CID 5009402) is 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate.

What is the SMILES notation for 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?

The canonical SMILES for 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate is COc1cc(Br)cc(C2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1[O-].

What is the InChIKey of 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?

The InChIKey is BNJJEGJYFCYZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-21-4-3-9-12(7-21)25-17-13(9)16(23)19-15(20-17)10-5-8(18)6-11(24-2)14(10)22/h5-6,15,20,22H,3-4,7H2,1-2H3,(H,19,23).

What are the key properties of 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate?

4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate has a molecular weight of 424.32 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-methoxy-6-(11-methyl-3-oxo-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenolate is sourced from PubChem (CID 5009402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).