decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid

C9H20N3Na10O15P5+2 — CID 20849339

About decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid

decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid (PubChem CID 20849339) has the molecular formula C9H20N3Na10O15P5+2 and a molecular weight of 795.03 g/mol. Its IUPAC name is decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid.

Molecular Properties

• Compound Name: decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid
• PubChem CID: 20849339
• Molecular Formula: C9H20N3Na10O15P5+2
• Molecular Weight: 795.03 g/mol
• Exact Mass: 794.85
• IUPAC Name: decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid
• SMILES: O=P([O-])([O-])CN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C9H28N3O15P5.10Na/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27;;;;;;;;;;/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27);;;;;;;;;;/q;10*+1/p-8
• InChIKey: PZWNKBUDRGSEOU-UHFFFAOYSA-F
• XLogP: -37.45
• TPSA: 320.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.03
LogP ≤ 5	-37.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid?

The IUPAC name of decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid (CID 20849339) is decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid.

What is the SMILES notation for decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid?

The canonical SMILES for decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid is O=P([O-])([O-])CN(CCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid?

The InChIKey is PZWNKBUDRGSEOU-UHFFFAOYSA-F. The full InChI is InChI=1S/C9H28N3O15P5.10Na/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27;;;;;;;;;;/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27);;;;;;;;;;/q;10*+1/p-8.

What are the key properties of decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid?

decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid has a molecular weight of 795.03 g/mol, XLogP of -37.45, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid is sourced from PubChem (CID 20849339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).