1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone

C51H50Br4Cl2N8O3+2 — CID 91049981

About 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone

1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone (PubChem CID 91049981) has the molecular formula C51H50Br4Cl2N8O3+2 and a molecular weight of 1213.54 g/mol. Its IUPAC name is 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone
• PubChem CID: 91049981
• Molecular Formula: C51H50Br4Cl2N8O3+2
• Molecular Weight: 1213.54 g/mol
• Exact Mass: 1208.01
• IUPAC Name: 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone
• SMILES: C[n+]1ccc(CC(=O)N2CCN(C3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)cc1.O=C(Cc1cc[n+](O)cc1)N1CCN(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
• InChI: InChI=1S/C26H26Br2ClN4O.C25H24Br2ClN4O2/c1-31-8-6-17(7-9-31)14-23(34)32-10-12-33(13-11-32)26-21-4-5-22(29)24(28)20(21)3-2-18-15-19(27)16-30-25(18)26;26-19-12-18-2-1-17-13-20(28)14-21(27)23(17)25(24(18)29-15-19)31-9-7-30(8-10-31)22(33)11-16-3-5-32(34)6-4-16/h4-9,15-16,26H,2-3,10-14H2,1H3;3-6,12-15,25,34H,1-2,7-11H2/q2*+1
• InChIKey: LQEBGEKBIOAXDD-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 100.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.54
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone?

The IUPAC name of 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone (CID 91049981) is 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone.

What is the SMILES notation for 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone?

The canonical SMILES for 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone is C[n+]1ccc(CC(=O)N2CCN(C3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)cc1.O=C(Cc1cc[n+](O)cc1)N1CCN(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.

What is the InChIKey of 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone?

The InChIKey is LQEBGEKBIOAXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2ClN4O.C25H24Br2ClN4O2/c1-31-8-6-17(7-9-31)14-23(34)32-10-12-33(13-11-32)26-21-4-5-22(29)24(28)20(21)3-2-18-15-19(27)16-30-25(18)26;26-19-12-18-2-1-17-13-20(28)14-21(27)23(17)25(24(18)29-15-19)31-9-7-30(8-10-31)22(33)11-16-3-5-32(34)6-4-16/h4-9,15-16,26H,2-3,10-14H2,1H3;3-6,12-15,25,34H,1-2,7-11H2/q2*+1.

What are the key properties of 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone?

1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone has a molecular weight of 1213.54 g/mol, XLogP of 9.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,15-dibromo-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-(1-hydroxypyridin-1-ium-4-yl)ethanone;1-[4-(6,12-dibromo-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-(1-methylpyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 91049981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).