2,4-dibromo-6-[(5R)-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

C16H15Br2N3O2S — CID 1394893

About 2,4-dibromo-6-[(5R)-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

2,4-dibromo-6-[(5R)-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 1394893) has the molecular formula C16H15Br2N3O2S and a molecular weight of 473.19 g/mol. Its IUPAC name is 2,4-dibromo-6-[(5R)-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: 2,4-dibromo-6-[(5R)-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: 1394893
• Molecular Formula: C16H15Br2N3O2S
• Molecular Weight: 473.19 g/mol
• Exact Mass: 470.93
• IUPAC Name: 2,4-dibromo-6-[(5R)-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: C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2[O-])N3)C1
• InChI: InChI=1S/C16H15Br2N3O2S/c1-21-3-2-8-11(6-21)24-16-12(8)15(23)19-14(20-16)9-4-7(17)5-10(18)13(9)22/h4-5,14,20,22H,2-3,6H2,1H3,(H,19,23)/t14-/m1/s1
• InChIKey: QQICFMVNAIKSAC-CQSZACIVSA-N
• XLogP: 1.77
• TPSA: 68.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.19
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(5R)-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 2,4-dibromo-6-[(5R)-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 1394893) is 2,4-dibromo-6-[(5R)-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 2,4-dibromo-6-[(5R)-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 2,4-dibromo-6-[(5R)-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 C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2[O-])N3)C1.

What is the InChIKey of 2,4-dibromo-6-[(5R)-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 QQICFMVNAIKSAC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15Br2N3O2S/c1-21-3-2-8-11(6-21)24-16-12(8)15(23)19-14(20-16)9-4-7(17)5-10(18)13(9)22/h4-5,14,20,22H,2-3,6H2,1H3,(H,19,23)/t14-/m1/s1.

What are the key properties of 2,4-dibromo-6-[(5R)-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?

2,4-dibromo-6-[(5R)-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 473.19 g/mol, XLogP of 1.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[(5R)-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 1394893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).