3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione

C26H27N3O3P+ — CID 134262848

IUPAC3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione
SMILESCc1ccc(N2CCN(c3ccc(C)cc3)[P+]2(O)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H27N3O3P/c1-19-8-12-21(13-9-19)27-16-17-28(22-14-10-20(2)11-15-22)33(27,32)24-18-25(30)29(26(24)31)23-6-4-3-5-7-23/h3-15,24,32H,16-18H2,1-2H3/q+1
InChIKeyDKJVQDBYDGGKBG-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.72
Rot. Bonds4

About 3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione

3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 134262848) has the molecular formula C26H27N3O3P+ and a molecular weight of 460.49 g/mol. Its IUPAC name is 3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione
PubChem CID134262848
Molecular FormulaC26H27N3O3P+
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione
SMILESCc1ccc(N2CCN(c3ccc(C)cc3)[P+]2(O)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H27N3O3P/c1-19-8-12-21(13-9-19)27-16-17-28(22-14-10-20(2)11-15-22)33(27,32)24-18-25(30)29(26(24)31)23-6-4-3-5-7-23/h3-15,24,32H,16-18H2,1-2H3/q+1
InChIKeyDKJVQDBYDGGKBG-UHFFFAOYSA-N
XLogP4.72
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione (CID 134262848) is 3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione is Cc1ccc(N2CCN(c3ccc(C)cc3)[P+]2(O)C2CC(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is DKJVQDBYDGGKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3P/c1-19-8-12-21(13-9-19)27-16-17-28(22-14-10-20(2)11-15-22)33(27,32)24-18-25(30)29(26(24)31)23-6-4-3-5-7-23/h3-15,24,32H,16-18H2,1-2H3/q+1.
What are the key properties of 3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione?
3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 460.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-1,3-bis(4-methylphenyl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 134262848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).