N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide

C25H34BrN3O2 — CID 172868593

About N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide

N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide (PubChem CID 172868593) has the molecular formula C25H34BrN3O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide
• PubChem CID: 172868593
• Molecular Formula: C25H34BrN3O2
• Molecular Weight: 488.47 g/mol
• Exact Mass: 487.18
• IUPAC Name: N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide
• SMILES: C=C[C@H]1C[N@+]2(CC(=O)NC(C)(C)C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Br-]
• InChI: InChI=1S/C25H33N3O2.BrH/c1-5-17-15-28(16-23(29)27-25(2,3)4)13-11-18(17)14-22(28)24(30)20-10-12-26-21-9-7-6-8-19(20)21;/h5-10,12,17-18,22,24,30H,1,11,13-16H2,2-4H3;1H/t17-,18-,22+,24-,28-;/m0./s1
• InChIKey: GBDTVCZRQRNYGD-ANEDKCASSA-N
• XLogP: 0.60
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.47
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide?

The IUPAC name of N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide (CID 172868593) is N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide.

What is the SMILES notation for N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide?

The canonical SMILES for N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide is C=C[C@H]1C[N@+]2(CC(=O)NC(C)(C)C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.[Br-].

What is the InChIKey of N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide?

The InChIKey is GBDTVCZRQRNYGD-ANEDKCASSA-N. The full InChI is InChI=1S/C25H33N3O2.BrH/c1-5-17-15-28(16-23(29)27-25(2,3)4)13-11-18(17)14-22(28)24(30)20-10-12-26-21-9-7-6-8-19(20)21;/h5-10,12,17-18,22,24,30H,1,11,13-16H2,2-4H3;1H/t17-,18-,22+,24-,28-;/m0./s1.

What are the key properties of N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide?

N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide has a molecular weight of 488.47 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(1S,2R,4S,5R)-5-ethenyl-2-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]acetamide bromide is sourced from PubChem (CID 172868593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).