1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium

C27H36N2O5P+ — CID 19821531

About 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium

1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium (PubChem CID 19821531) has the molecular formula C27H36N2O5P+ and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium
• PubChem CID: 19821531
• Molecular Formula: C27H36N2O5P+
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.24
• IUPAC Name: 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium
• SMILES: CCCC(c1ccccc1)N(C)C(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(C)[P+](=O)O)cc1
• InChI: InChI=1S/C27H35N2O5P/c1-6-12-23(21-13-10-9-11-14-21)28(5)26(31)29-24(30)27(7-2,8-3)25(29)34-22-17-15-20(16-18-22)19(4)35(32)33/h9-11,13-19,23,25H,6-8,12H2,1-5H3/p+1
• InChIKey: JGFKTQLIUOZXRR-UHFFFAOYSA-O
• XLogP: 6.43
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium?

The IUPAC name of 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium (CID 19821531) is 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium.

What is the SMILES notation for 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium?

The canonical SMILES for 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium is CCCC(c1ccccc1)N(C)C(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(C)[P+](=O)O)cc1.

What is the InChIKey of 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium?

The InChIKey is JGFKTQLIUOZXRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H35N2O5P/c1-6-12-23(21-13-10-9-11-14-21)28(5)26(31)29-24(30)27(7-2,8-3)25(29)34-22-17-15-20(16-18-22)19(4)35(32)33/h9-11,13-19,23,25H,6-8,12H2,1-5H3/p+1.

What are the key properties of 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium?

1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium has a molecular weight of 499.57 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,3-diethyl-1-[methyl(1-phenylbutyl)carbamoyl]-4-oxoazetidin-2-yl]oxyphenyl]ethyl-hydroxy-oxophosphanium is sourced from PubChem (CID 19821531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).