1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone

C27H33Br2N2O3+ — CID 59954882

About 1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone

1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 59954882) has the molecular formula C27H33Br2N2O3+ and a molecular weight of 593.38 g/mol. Its IUPAC name is 1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone
• PubChem CID: 59954882
• Molecular Formula: C27H33Br2N2O3+
• Molecular Weight: 593.38 g/mol
• Exact Mass: 591.09
• IUPAC Name: 1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone
• SMILES: Cc1cc(Br)c2c(c1)CCc1cc(Br)c[n+](O)c1[C@@H]2C1CCN(C(=O)CC2CCOCC2)CC1
• InChI: InChI=1S/C27H33Br2N2O3/c1-17-12-20-2-3-21-15-22(28)16-31(33)27(21)26(25(20)23(29)13-17)19-4-8-30(9-5-19)24(32)14-18-6-10-34-11-7-18/h12-13,15-16,18-19,26,33H,2-11,14H2,1H3/q+1/t26-/m1/s1
• InChIKey: ZKBZTJHJSNFMGP-AREMUKBSSA-N
• XLogP: 5.33
• TPSA: 53.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.38
LogP ≤ 5	5.33
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-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone?

The IUPAC name of 1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone (CID 59954882) is 1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone.

What is the SMILES notation for 1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone?

The canonical SMILES for 1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone is Cc1cc(Br)c2c(c1)CCc1cc(Br)c[n+](O)c1[C@@H]2C1CCN(C(=O)CC2CCOCC2)CC1.

What is the InChIKey of 1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone?

The InChIKey is ZKBZTJHJSNFMGP-AREMUKBSSA-N. The full InChI is InChI=1S/C27H33Br2N2O3/c1-17-12-20-2-3-21-15-22(28)16-31(33)27(21)26(25(20)23(29)13-17)19-4-8-30(9-5-19)24(32)14-18-6-10-34-11-7-18/h12-13,15-16,18-19,26,33H,2-11,14H2,1H3/q+1/t26-/m1/s1.

What are the key properties of 1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone?

1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 593.38 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R)-6,15-dibromo-4-hydroxy-13-methyl-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 59954882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).