N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine

C28H28Br2N2O — CID 67918703

About N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine

N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine (PubChem CID 67918703) has the molecular formula C28H28Br2N2O and a molecular weight of 568.35 g/mol. Its IUPAC name is N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine.

Molecular Properties

• Compound Name: N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine
• PubChem CID: 67918703
• Molecular Formula: C28H28Br2N2O
• Molecular Weight: 568.35 g/mol
• Exact Mass: 566.06
• IUPAC Name: N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine
• SMILES: COc1ccccc1/C=N/[C@@H]1C2CCN(CC2)[C@H]1C(c1ccc(Br)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C28H28Br2N2O/c1-33-25-5-3-2-4-22(25)18-31-27-21-14-16-32(17-15-21)28(27)26(19-6-10-23(29)11-7-19)20-8-12-24(30)13-9-20/h2-13,18,21,26-28H,14-17H2,1H3/b31-18+/t27-,28+/m1/s1
• InChIKey: RWVWIPLHPQKDRU-NIWJDOBFSA-N
• XLogP: 6.93
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.35
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine?

The IUPAC name of N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine (CID 67918703) is N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine.

What is the SMILES notation for N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine?

The canonical SMILES for N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine is COc1ccccc1/C=N/[C@@H]1C2CCN(CC2)[C@H]1C(c1ccc(Br)cc1)c1ccc(Br)cc1.

What is the InChIKey of N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine?

The InChIKey is RWVWIPLHPQKDRU-NIWJDOBFSA-N. The full InChI is InChI=1S/C28H28Br2N2O/c1-33-25-5-3-2-4-22(25)18-31-27-21-14-16-32(17-15-21)28(27)26(19-6-10-23(29)11-7-19)20-8-12-24(30)13-9-20/h2-13,18,21,26-28H,14-17H2,1H3/b31-18+/t27-,28+/m1/s1.

What are the key properties of N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine?

N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine has a molecular weight of 568.35 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine is sourced from PubChem (CID 67918703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).