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

C30H33N2O2+ — CID 134238054

IUPAC1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine
SMILESCC(OO)c1ccccc1C1=C2C=CC(=[N+]3CCC3)C=C2C(C)(C)c2cc(N3CCC3)ccc21
InChIInChI=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
InChIKeyHFCZAASSWNZKMM-UHFFFAOYSA-O
MW453.61 g/mol
LogP5.89
Rot. Bonds4

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 Name1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine
PubChem CID134238054
Molecular FormulaC30H33N2O2+
Molecular Weight453.61 g/mol
Exact Mass453.25
IUPAC Name1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine
SMILESCC(OO)c1ccccc1C1=C2C=CC(=[N+]3CCC3)C=C2C(C)(C)c2cc(N3CCC3)ccc21
InChIInChI=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
InChIKeyHFCZAASSWNZKMM-UHFFFAOYSA-O
XLogP5.89
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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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).