2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium

C16H24NO4P — CID 3504416

IUPAC2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium
SMILESCCOP(=O)(OCC)C1(CCc2ccccc2)CCC=[N+]1[O-]
InChIInChI=1S/C16H24NO4P/c1-3-20-22(19,21-4-2)16(12-8-14-17(16)18)13-11-15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3
InChIKeyYXULNBGZSYFARI-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.96
Rot. Bonds8

About 2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium

2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium (PubChem CID 3504416) has the molecular formula C16H24NO4P and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium
PubChem CID3504416
Molecular FormulaC16H24NO4P
Molecular Weight325.34 g/mol
Exact Mass325.14
IUPAC Name2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium
SMILESCCOP(=O)(OCC)C1(CCc2ccccc2)CCC=[N+]1[O-]
InChIInChI=1S/C16H24NO4P/c1-3-20-22(19,21-4-2)16(12-8-14-17(16)18)13-11-15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3
InChIKeyYXULNBGZSYFARI-UHFFFAOYSA-N
XLogP3.96
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium?
The IUPAC name of 2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium (CID 3504416) is 2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium is CCOP(=O)(OCC)C1(CCc2ccccc2)CCC=[N+]1[O-].
What is the InChIKey of 2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium?
The InChIKey is YXULNBGZSYFARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO4P/c1-3-20-22(19,21-4-2)16(12-8-14-17(16)18)13-11-15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium?
2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium has a molecular weight of 325.34 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-1-oxido-2-(2-phenylethyl)-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 3504416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).