[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid

C18H52N6O24P8 — CID 131954736

About [2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid

[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid (PubChem CID 131954736) has the molecular formula C18H52N6O24P8 and a molecular weight of 984.42 g/mol. Its IUPAC name is [2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
• PubChem CID: 131954736
• Molecular Formula: C18H52N6O24P8
• Molecular Weight: 984.42 g/mol
• Exact Mass: 984.09
• IUPAC Name: [2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
• SMILES: O=P(O)(O)CN(CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
• InChI: InChI=1S/C18H52N6O24P8/c25-49(26,27)11-20(5-6-21(12-50(28,29)30)7-10-24(17-55(43,44)45)18-56(46,47)48)4-1-19(2-8-22(13-51(31,32)33)14-52(34,35)36)3-9-23(15-53(37,38)39)16-54(40,41)42/h1-18H2,(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)
• InChIKey: BAWFQQNPHJWZIR-UHFFFAOYSA-N
• XLogP: -4.12
• TPSA: 479.68 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.42
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid (CID 131954736) is [2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid.

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

The canonical SMILES for [2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid is O=P(O)(O)CN(CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.

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

The InChIKey is BAWFQQNPHJWZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H52N6O24P8/c25-49(26,27)11-20(5-6-21(12-50(28,29)30)7-10-24(17-55(43,44)45)18-56(46,47)48)4-1-19(2-8-22(13-51(31,32)33)14-52(34,35)36)3-9-23(15-53(37,38)39)16-54(40,41)42/h1-18H2,(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48).

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

[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid has a molecular weight of 984.42 g/mol, XLogP of -4.12, 31 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid is sourced from PubChem (CID 131954736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).