sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate

C21H23N3NaO4P — CID 23696684

IUPACsodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate
SMILESCCOP(=O)([O-])C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccccc1.O.[Na+]
InChIInChI=1S/C21H22N3O3P.Na.H2O/c1-2-27-28(25,26)21(17-9-5-3-6-10-17)22-18-13-15-20(16-14-18)24-23-19-11-7-4-8-12-19;;/h3-16,21-22H,2H2,1H3,(H,25,26);;1H2/q;+1;/p-1/b24-23+;;
InChIKeyZXXICDVTYXHEKO-KPOOZVEVSA-M
MW435.40 g/mol
LogP1.98
Rot. Bonds8

About sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate

sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate (PubChem CID 23696684) has the molecular formula C21H23N3NaO4P and a molecular weight of 435.40 g/mol. Its IUPAC name is sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate.

Molecular Properties

Compound Namesodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate
PubChem CID23696684
Molecular FormulaC21H23N3NaO4P
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Namesodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate
SMILESCCOP(=O)([O-])C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccccc1.O.[Na+]
InChIInChI=1S/C21H22N3O3P.Na.H2O/c1-2-27-28(25,26)21(17-9-5-3-6-10-17)22-18-13-15-20(16-14-18)24-23-19-11-7-4-8-12-19;;/h3-16,21-22H,2H2,1H3,(H,25,26);;1H2/q;+1;/p-1/b24-23+;;
InChIKeyZXXICDVTYXHEKO-KPOOZVEVSA-M
XLogP1.98
TPSA117.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethoxy-[(S)-phenyl-(4-phenyldiazenylanilino)methyl]phosphinic acid
CID 139059162
sodium ethoxy-[(4-methoxyanilino)-(3,4,5-trimethoxyphenyl)methyl]phosphinate
CID 146077788
N-[[diethoxy(methylidene)-λ5-phosphanyl]-phenylmethyl]aniline
CID 134831024
N-[[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-phenylmethyl]aniline
CID 5112991
N-[(S)-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]-phenylmethyl]aniline
CID 11862716
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[diethoxyphosphinothioyl(phenyl)methyl]-4-ethylaniline
CID 4299558
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
ethoxy-[(R)-phenyl-(phenylazaniumyl)methyl]phosphinate
CID 139059161
N-[dimethoxyphosphoryl(phenyl)methyl]-4-ethoxyaniline
CID 630631
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
N-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575

Frequently Asked Questions

What is the IUPAC name of sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate?
The IUPAC name of sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate (CID 23696684) is sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate.
What is the SMILES notation for sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate?
The canonical SMILES for sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate is CCOP(=O)([O-])C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccccc1.O.[Na+].
What is the InChIKey of sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate?
The InChIKey is ZXXICDVTYXHEKO-KPOOZVEVSA-M. The full InChI is InChI=1S/C21H22N3O3P.Na.H2O/c1-2-27-28(25,26)21(17-9-5-3-6-10-17)22-18-13-15-20(16-14-18)24-23-19-11-7-4-8-12-19;;/h3-16,21-22H,2H2,1H3,(H,25,26);;1H2/q;+1;/p-1/b24-23+;;.
What are the key properties of sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate?
sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate has a molecular weight of 435.40 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethoxy-[phenyl-(4-phenyldiazenylanilino)methyl]phosphinate;hydrate is sourced from PubChem (CID 23696684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).