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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone

C52H46Br4Cl2N6O4+2 — CID 160701418

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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone (PubChem CID 160701418) has the molecular formula C52H46Br4Cl2N6O4+2 and a molecular weight of 1209.50 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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone
• PubChem CID: 160701418
• Molecular Formula: C52H46Br4Cl2N6O4+2
• Molecular Weight: 1209.50 g/mol
• Exact Mass: 1203.97
• 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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone
• SMILES: O=C(Cc1cc[n+](O)cc1)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.O=C(Cc1cc[n+](O)cc1)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
• InChI: InChI=1S/2C26H23Br2ClN3O2/c2*27-20-12-19-2-1-18-13-21(29)14-22(28)24(18)25(26(19)30-15-20)17-5-7-31(8-6-17)23(33)11-16-3-9-32(34)10-4-16/h2*3-4,9-10,12-15,34H,1-2,5-8,11H2/q2*+1
• InChIKey: YNYIUSJGLOXSPH-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.50
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone (CID 160701418) 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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone is O=C(Cc1cc[n+](O)cc1)N1CCC(=C2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.O=C(Cc1cc[n+](O)cc1)N1CCC(=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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone?

The InChIKey is YNYIUSJGLOXSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23Br2ClN3O2/c2*27-20-12-19-2-1-18-13-21(29)14-22(28)24(18)25(26(19)30-15-20)17-5-7-31(8-6-17)23(33)11-16-3-9-32(34)10-4-16/h2*3-4,9-10,12-15,34H,1-2,5-8,11H2/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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone has a molecular weight of 1209.50 g/mol, XLogP of 11.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 160701418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).