disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid

C16H18Na2O5P2 — CID 91970442

IUPACdisodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid
SMILES[CH2-]P(=O)(O)C(O)(Cc1ccc(-c2ccccc2)cc1)P([CH2-])(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H18O5P2.2Na/c1-22(18,19)16(17,23(2,20)21)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14;;/h3-11,17H,1-2,12H2,(H,18,19)(H,20,21);;/q-2;2*+1
InChIKeyNGSFTDAJIWVSHT-UHFFFAOYSA-N
MW398.24 g/mol
LogP-2.33
Rot. Bonds5

About disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid

disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid (PubChem CID 91970442) has the molecular formula C16H18Na2O5P2 and a molecular weight of 398.24 g/mol. Its IUPAC name is disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid.

Molecular Properties

Compound Namedisodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid
PubChem CID91970442
Molecular FormulaC16H18Na2O5P2
Molecular Weight398.24 g/mol
Exact Mass398.04
IUPAC Namedisodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid
SMILES[CH2-]P(=O)(O)C(O)(Cc1ccc(-c2ccccc2)cc1)P([CH2-])(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H18O5P2.2Na/c1-22(18,19)16(17,23(2,20)21)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14;;/h3-11,17H,1-2,12H2,(H,18,19)(H,20,21);;/q-2;2*+1
InChIKeyNGSFTDAJIWVSHT-UHFFFAOYSA-N
XLogP-2.33
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 5-2.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid?
The IUPAC name of disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid (CID 91970442) is disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid.
What is the SMILES notation for disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid?
The canonical SMILES for disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid is [CH2-]P(=O)(O)C(O)(Cc1ccc(-c2ccccc2)cc1)P([CH2-])(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid?
The InChIKey is NGSFTDAJIWVSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5P2.2Na/c1-22(18,19)16(17,23(2,20)21)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14;;/h3-11,17H,1-2,12H2,(H,18,19)(H,20,21);;/q-2;2*+1.
What are the key properties of disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid?
disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid has a molecular weight of 398.24 g/mol, XLogP of -2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[1-hydroxy-1-[hydroxy(methanidyl)phosphoryl]-2-(4-phenylphenyl)ethyl]-methanidylphosphinic acid is sourced from PubChem (CID 91970442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).