[(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate

C35H37BF4N3O2P — CID 57337387

About [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate

[(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate (PubChem CID 57337387) has the molecular formula C35H37BF4N3O2P and a molecular weight of 649.48 g/mol. Its IUPAC name is [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate.

Molecular Properties

• Compound Name: [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate
• PubChem CID: 57337387
• Molecular Formula: C35H37BF4N3O2P
• Molecular Weight: 649.48 g/mol
• Exact Mass: 649.27
• IUPAC Name: [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1cn(Cc2ccccc2)cn1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
• InChI: InChI=1S/C35H36N3O2P.BF4/c1-35(2,3)40-34(39)37-33(24-29-26-38(27-36-29)25-28-16-8-4-9-17-28)41(30-18-10-5-11-19-30,31-20-12-6-13-21-31)32-22-14-7-15-23-32;2-1(3,4)5/h4-23,26-27,33H,24-25H2,1-3H3;/q;-1/p+1/t33-;/m0./s1
• InChIKey: GYCCXBQHUUTSJE-WAQYZQTGSA-O
• XLogP: 7.62
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.48
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate?

The IUPAC name of [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate (CID 57337387) is [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate.

What is the SMILES notation for [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate?

The canonical SMILES for [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate is CC(C)(C)OC(=O)N[C@H](Cc1cn(Cc2ccccc2)cn1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.

What is the InChIKey of [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate?

The InChIKey is GYCCXBQHUUTSJE-WAQYZQTGSA-O. The full InChI is InChI=1S/C35H36N3O2P.BF4/c1-35(2,3)40-34(39)37-33(24-29-26-38(27-36-29)25-28-16-8-4-9-17-28)41(30-18-10-5-11-19-30,31-20-12-6-13-21-31)32-22-14-7-15-23-32;2-1(3,4)5/h4-23,26-27,33H,24-25H2,1-3H3;/q;-1/p+1/t33-;/m0./s1.

What are the key properties of [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate?

[(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate has a molecular weight of 649.48 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate is sourced from PubChem (CID 57337387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).