[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate

C34H29ClN3O8P — CID 91962887

About [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate

[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate (PubChem CID 91962887) has the molecular formula C34H29ClN3O8P and a molecular weight of 674.05 g/mol. Its IUPAC name is [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate.

Molecular Properties

• Compound Name: [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate
• PubChem CID: 91962887
• Molecular Formula: C34H29ClN3O8P
• Molecular Weight: 674.05 g/mol
• Exact Mass: 673.14
• IUPAC Name: [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate
• SMILES: O=C1c2ccccc2C(=O)N1Cc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(N2CCOCC2)o1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C34H29N3O4P.ClHO4/c38-32-28-18-10-11-19-29(28)33(39)37(32)24-30-35-31(34(41-30)36-20-22-40-23-21-36)42(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27;2-1(3,4)5/h1-19H,20-24H2;(H,2,3,4,5)/q+1;/p-1
• InChIKey: WTTPKVZZXQMVFU-UHFFFAOYSA-M
• XLogP: -0.83
• TPSA: 168.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.05
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate?

The IUPAC name of [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate (CID 91962887) is [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate.

What is the SMILES notation for [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate?

The canonical SMILES for [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate is O=C1c2ccccc2C(=O)N1Cc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(N2CCOCC2)o1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate?

The InChIKey is WTTPKVZZXQMVFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H29N3O4P.ClHO4/c38-32-28-18-10-11-19-29(28)33(39)37(32)24-30-35-31(34(41-30)36-20-22-40-23-21-36)42(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27;2-1(3,4)5/h1-19H,20-24H2;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate?

[2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate has a molecular weight of 674.05 g/mol, XLogP of -0.83, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,3-dioxoisoindol-2-yl)methyl]-5-morpholin-4-yl-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate is sourced from PubChem (CID 91962887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).