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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone

C27H27Br2ClN3O+ — CID 20592554

About 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)piperidin-1-yl]-2-(1-methylpyridin-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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone (PubChem CID 20592554) has the molecular formula C27H27Br2ClN3O+ and a molecular weight of 604.79 g/mol. Its IUPAC name is 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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone.

Molecular Properties

• Compound Name: 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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone
• PubChem CID: 20592554
• Molecular Formula: C27H27Br2ClN3O+
• Molecular Weight: 604.79 g/mol
• Exact Mass: 602.02
• IUPAC Name: 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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone
• SMILES: C[n+]1ccc(CC(=O)N2CCC(C3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)cc1
• InChI: InChI=1S/C27H27Br2ClN3O/c1-32-10-6-17(7-11-32)14-24(34)33-12-8-18(9-13-33)25-21-4-5-23(30)26(29)22(21)3-2-19-15-20(28)16-31-27(19)25/h4-7,10-11,15-16,18,25H,2-3,8-9,12-14H2,1H3/q+1
• InChIKey: DQWFJJCNPMPSSV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 37.08 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?

The IUPAC name of 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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone (CID 20592554) is 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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone.

What is the SMILES notation for 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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?

The canonical SMILES for 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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone is C[n+]1ccc(CC(=O)N2CCC(C3c4ccc(Cl)c(Br)c4CCc4cc(Br)cnc43)CC2)cc1.

What is the InChIKey of 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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone?

The InChIKey is DQWFJJCNPMPSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Br2ClN3O/c1-32-10-6-17(7-11-32)14-24(34)33-12-8-18(9-13-33)25-21-4-5-23(30)26(29)22(21)3-2-19-15-20(28)16-31-27(19)25/h4-7,10-11,15-16,18,25H,2-3,8-9,12-14H2,1H3/q+1.

What are the key properties of 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)piperidin-1-yl]-2-(1-methylpyridin-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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone has a molecular weight of 604.79 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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)piperidin-1-yl]-2-(1-methylpyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 20592554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).