1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone

C26H24BrClN3O2+ — CID 18715114

About 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone (PubChem CID 18715114) has the molecular formula C26H24BrClN3O2+ and a molecular weight of 525.85 g/mol. Its IUPAC name is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone
• PubChem CID: 18715114
• Molecular Formula: C26H24BrClN3O2+
• Molecular Weight: 525.85 g/mol
• Exact Mass: 524.07
• IUPAC Name: 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone
• SMILES: O=C(Cc1ccc[n+](O)c1)N1CCC(C2c3ccc(Cl)cc3C=Cc3cc(Br)cnc32)CC1
• InChI: InChI=1S/C26H24BrClN3O2/c27-21-13-20-4-3-19-14-22(28)5-6-23(19)25(26(20)29-15-21)18-7-10-30(11-8-18)24(32)12-17-2-1-9-31(33)16-17/h1-6,9,13-16,18,25,33H,7-8,10-12H2/q+1
• InChIKey: UIKFSEHVLOZTQA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 57.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.85
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone?

The IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone (CID 18715114) is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone.

What is the SMILES notation for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone?

The canonical SMILES for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone is O=C(Cc1ccc[n+](O)c1)N1CCC(C2c3ccc(Cl)cc3C=Cc3cc(Br)cnc32)CC1.

What is the InChIKey of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone?

The InChIKey is UIKFSEHVLOZTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN3O2/c27-21-13-20-4-3-19-14-22(28)5-6-23(19)25(26(20)29-15-21)18-7-10-30(11-8-18)24(32)12-17-2-1-9-31(33)16-17/h1-6,9,13-16,18,25,33H,7-8,10-12H2/q+1.

What are the key properties of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone?

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone has a molecular weight of 525.85 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-3-yl)ethanone is sourced from PubChem (CID 18715114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).