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

C8H25N3NaO12P4+ — CID 90659401

IUPACsodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(CCNCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Na+]
InChIInChI=1S/C8H25N3O12P4.Na/c12-24(13,14)5-10(6-25(15,16)17)3-1-9-2-4-11(7-26(18,19)20)8-27(21,22)23;/h9H,1-8H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23);/q;+1
InChIKeyPQYKVMYEZRFIKZ-UHFFFAOYSA-N
MW502.18 g/mol
LogP-5.28
Rot. Bonds14

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

sodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 90659401) has the molecular formula C8H25N3NaO12P4+ and a molecular weight of 502.18 g/mol. Its IUPAC name is sodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Namesodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID90659401
Molecular FormulaC8H25N3NaO12P4+
Molecular Weight502.18 g/mol
Exact Mass502.03
IUPAC Namesodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(CCNCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Na+]
InChIInChI=1S/C8H25N3O12P4.Na/c12-24(13,14)5-10(6-25(15,16)17)3-1-9-2-4-11(7-26(18,19)20)8-27(21,22)23;/h9H,1-8H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23);/q;+1
InChIKeyPQYKVMYEZRFIKZ-UHFFFAOYSA-N
XLogP-5.28
TPSA248.63 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.18
LogP ≤ 5-5.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of sodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid (CID 90659401) is sodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for sodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for sodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid is O=P(O)(O)CN(CCNCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Na+].
What is the InChIKey of sodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is PQYKVMYEZRFIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H25N3O12P4.Na/c12-24(13,14)5-10(6-25(15,16)17)3-1-9-2-4-11(7-26(18,19)20)8-27(21,22)23;/h9H,1-8H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23);/q;+1.
What are the key properties of sodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid?
sodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 502.18 g/mol, XLogP of -5.28, 14 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-[2-[bis(phosphonomethyl)amino]ethylamino]ethyl-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 90659401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).