(2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate

C41H45N6O14P2Pr — CID 139139258

IUPAC(2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate
SMILESCCN(CC)C(=O)[C@H](c1cccc([C@H](C(=O)N(CC)CC)P(=O)(c2ccccc2)c2ccccc2)[n+]1[O-])P(=O)(c1ccccc1)c1ccccc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pr+3]
InChIInChI=1S/C41H45N3O5P2.3NO3.Pr/c1-5-42(6-2)40(45)38(50(48,32-22-13-9-14-23-32)33-24-15-10-16-25-33)36-30-21-31-37(44(36)47)39(41(46)43(7-3)8-4)51(49,34-26-17-11-18-27-34)35-28-19-12-20-29-35;3*2-1(3)4;/h9-31,38-39H,5-8H2,1-4H3;;;;/q;3*-1;+3/t38-,39+;;;;
InChIKeyVZSUONUPBXGCHD-ZMDJLFDRSA-N
MW1048.69 g/mol
LogP5.45
Rot. Bonds14

About (2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate

(2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate (PubChem CID 139139258) has the molecular formula C41H45N6O14P2Pr and a molecular weight of 1048.69 g/mol. Its IUPAC name is (2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate.

Molecular Properties

Compound Name(2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate
PubChem CID139139258
Molecular FormulaC41H45N6O14P2Pr
Molecular Weight1048.69 g/mol
Exact Mass1048.15
IUPAC Name(2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate
SMILESCCN(CC)C(=O)[C@H](c1cccc([C@H](C(=O)N(CC)CC)P(=O)(c2ccccc2)c2ccccc2)[n+]1[O-])P(=O)(c1ccccc1)c1ccccc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pr+3]
InChIInChI=1S/C41H45N3O5P2.3NO3.Pr/c1-5-42(6-2)40(45)38(50(48,32-22-13-9-14-23-32)33-24-15-10-16-25-33)36-30-21-31-37(44(36)47)39(41(46)43(7-3)8-4)51(49,34-26-17-11-18-27-34)35-28-19-12-20-29-35;3*2-1(3)4;/h9-31,38-39H,5-8H2,1-4H3;;;;/q;3*-1;+3/t38-,39+;;;;
InChIKeyVZSUONUPBXGCHD-ZMDJLFDRSA-N
XLogP5.45
TPSA300.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.69
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate with MolForge

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Related Compounds

2-diphenylphosphoryl-N,N-diethyl-2-phenylacetamide
CID 14897370
(2S)-3-[6-[(2S)-3-(diethylamino)-2-diphenylphosphoryl-3-oxopropyl]-2-pyridinyl]-2-diphenylphosphoryl-N,N-diethylpropanamide
CID 139139253
2-diphenylphosphinothioyl-N,N-diethylpropanamide
CID 2828065
(2R)-N,N-diethyl-2-hydroxy-2-phenylacetamide
CID 86310460
2-deuterio-N,N-diethyl-2-hydroxy-2-phenylacetamide
CID 90474492
N-[1-[benzoyl(ethyl)amino]propan-2-yl]benzamide
CID 165355885
2-diphenylphosphoryl-N,N-diethyl-2-(triphenyl-lambda5-phosphanylidene)acetamide
CID 14169460
N,N-diethyl-2-hydroxy-3-phenylpropanamide
CID 102481935
N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
CID 72811858
2-(4-tert-butylphenyl)-N,N-diethyl-2-phenylacetamide
CID 102499696
4-diphenylphosphorylpentan-2-one
CID 13202508
(2R,3R)-N,N-diethyl-3-hydroxy-2,3-diphenylpropanamide
CID 10756442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate?
The IUPAC name of (2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate (CID 139139258) is (2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate.
What is the SMILES notation for (2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate?
The canonical SMILES for (2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate is CCN(CC)C(=O)[C@H](c1cccc([C@H](C(=O)N(CC)CC)P(=O)(c2ccccc2)c2ccccc2)[n+]1[O-])P(=O)(c1ccccc1)c1ccccc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pr+3].
What is the InChIKey of (2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate?
The InChIKey is VZSUONUPBXGCHD-ZMDJLFDRSA-N. The full InChI is InChI=1S/C41H45N3O5P2.3NO3.Pr/c1-5-42(6-2)40(45)38(50(48,32-22-13-9-14-23-32)33-24-15-10-16-25-33)36-30-21-31-37(44(36)47)39(41(46)43(7-3)8-4)51(49,34-26-17-11-18-27-34)35-28-19-12-20-29-35;3*2-1(3)4;/h9-31,38-39H,5-8H2,1-4H3;;;;/q;3*-1;+3/t38-,39+;;;;.
What are the key properties of (2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate?
(2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate has a molecular weight of 1048.69 g/mol, XLogP of 5.45, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[(1R)-2-(diethylamino)-1-diphenylphosphoryl-2-oxoethyl]-1-oxidopyridin-1-ium-2-yl]-2-diphenylphosphoryl-N,N-diethylacetamide;praseodymium(3+);trinitrate is sourced from PubChem (CID 139139258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).