1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine

C30H33N2O2+ — CID 134238054

About 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine

1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine (PubChem CID 134238054) has the molecular formula C30H33N2O2+ and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine.

Molecular Properties

• Compound Name: 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine
• PubChem CID: 134238054
• Molecular Formula: C30H33N2O2+
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.25
• IUPAC Name: 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine
• SMILES: CC(OO)c1ccccc1C1=C2C=CC(=[N+]3CCC3)C=C2C(C)(C)c2cc(N3CCC3)ccc21
• InChI: InChI=1S/C30H32N2O2/c1-20(34-33)23-8-4-5-9-24(23)29-25-12-10-21(31-14-6-15-31)18-27(25)30(2,3)28-19-22(11-13-26(28)29)32-16-7-17-32/h4-5,8-13,18-20H,6-7,14-17H2,1-3H3/p+1
• InChIKey: HFCZAASSWNZKMM-UHFFFAOYSA-O
• XLogP: 5.89
• TPSA: 35.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine?

The IUPAC name of 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine (CID 134238054) is 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine.

What is the SMILES notation for 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine?

The canonical SMILES for 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine is CC(OO)c1ccccc1C1=C2C=CC(=[N+]3CCC3)C=C2C(C)(C)c2cc(N3CCC3)ccc21.

What is the InChIKey of 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine?

The InChIKey is HFCZAASSWNZKMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N2O2/c1-20(34-33)23-8-4-5-9-24(23)29-25-12-10-21(31-14-6-15-31)18-27(25)30(2,3)28-19-22(11-13-26(28)29)32-16-7-17-32/h4-5,8-13,18-20H,6-7,14-17H2,1-3H3/p+1.

What are the key properties of 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine?

1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine has a molecular weight of 453.61 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine is sourced from PubChem (CID 134238054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).