1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane

C55H60Br2Cl2N8O3 — CID 162252958

About 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane (PubChem CID 162252958) has the molecular formula C55H60Br2Cl2N8O3 and a molecular weight of 1111.85 g/mol. Its IUPAC name is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane.

Molecular Properties

• Compound Name: 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane
• PubChem CID: 162252958
• Molecular Formula: C55H60Br2Cl2N8O3
• Molecular Weight: 1111.85 g/mol
• Exact Mass: 1108.25
• IUPAC Name: 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane
• SMILES: C.CC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1ccc[n+]([O-])c1.CC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1cccnc1
• InChI: InChI=1S/C27H28BrClN4O2.C27H28BrClN4O.CH4/c1-27(2,20-4-3-9-33(35)17-20)26(34)32-12-10-31(11-13-32)25-23-8-7-22(29)15-18(23)5-6-19-14-21(28)16-30-24(19)25;1-27(2,20-4-3-9-30-16-20)26(34)33-12-10-32(11-13-33)25-23-8-7-22(29)15-18(23)5-6-19-14-21(28)17-31-24(19)25;/h3-4,7-9,14-17,25H,5-6,10-13H2,1-2H3;3-4,7-9,14-17,25H,5-6,10-13H2,1-2H3;1H4
• InChIKey: ZYFNOGVDKFKPPW-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 112.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.85
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane?

The IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane (CID 162252958) is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane.

What is the SMILES notation for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane?

The canonical SMILES for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane is C.CC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1ccc[n+]([O-])c1.CC(C)(C(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1)c1cccnc1.

What is the InChIKey of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane?

The InChIKey is ZYFNOGVDKFKPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN4O2.C27H28BrClN4O.CH4/c1-27(2,20-4-3-9-33(35)17-20)26(34)32-12-10-31(11-13-32)25-23-8-7-22(29)15-18(23)5-6-19-14-21(28)16-30-24(19)25;1-27(2,20-4-3-9-30-16-20)26(34)33-12-10-32(11-13-33)25-23-8-7-22(29)15-18(23)5-6-19-14-21(28)17-31-24(19)25;/h3-4,7-9,14-17,25H,5-6,10-13H2,1-2H3;3-4,7-9,14-17,25H,5-6,10-13H2,1-2H3;1H4.

What are the key properties of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane?

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane has a molecular weight of 1111.85 g/mol, XLogP of 10.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-(1-oxidopyridin-1-ium-3-yl)propan-1-one;1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-methyl-2-pyridin-3-ylpropan-1-one;methane is sourced from PubChem (CID 162252958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).