4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol

C28H32NO2+ — CID 176732433

About 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol

4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (PubChem CID 176732433) has the molecular formula C28H32NO2+ and a molecular weight of 414.57 g/mol. Its IUPAC name is 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
• PubChem CID: 176732433
• Molecular Formula: C28H32NO2+
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.24
• IUPAC Name: 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
• SMILES: C[N+]1(C)CC(c2ccc(C(=C(CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1
• InChI: InChI=1S/C28H31NO2/c1-29(2)19-25(20-29)21-10-12-23(13-11-21)28(24-14-16-26(31)17-15-24)27(9-6-18-30)22-7-4-3-5-8-22/h3-5,7-8,10-17,25,30H,6,9,18-20H2,1-2H3/p+1
• InChIKey: YBGSUPMUKXURDG-UHFFFAOYSA-O
• XLogP: 5.30
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?

The IUPAC name of 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (CID 176732433) is 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.

What is the SMILES notation for 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?

The canonical SMILES for 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is C[N+]1(C)CC(c2ccc(C(=C(CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1.

What is the InChIKey of 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?

The InChIKey is YBGSUPMUKXURDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31NO2/c1-29(2)19-25(20-29)21-10-12-23(13-11-21)28(24-14-16-26(31)17-15-24)27(9-6-18-30)22-7-4-3-5-8-22/h3-5,7-8,10-17,25,30H,6,9,18-20H2,1-2H3/p+1.

What are the key properties of 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?

4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol has a molecular weight of 414.57 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 176732433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).