disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate

C5H18NNa2O8P — CID 139796493

IUPACdisodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate
SMILESO.O.O.O=P([O-])([O-])CN(CCO)CCO.[Na+].[Na+]
InChIInChI=1S/C5H14NO5P.2Na.3H2O/c7-3-1-6(2-4-8)5-12(9,10)11;;;;;/h7-8H,1-5H2,(H2,9,10,11);;;3*1H2/q;2*+1;;;/p-2
InChIKeyPRDWVVBIZKVXNK-UHFFFAOYSA-L
MW297.15 g/mol
LogP-11.32
Rot. Bonds6

About disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate

disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate (PubChem CID 139796493) has the molecular formula C5H18NNa2O8P and a molecular weight of 297.15 g/mol. Its IUPAC name is disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate.

Molecular Properties

Compound Namedisodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate
PubChem CID139796493
Molecular FormulaC5H18NNa2O8P
Molecular Weight297.15 g/mol
Exact Mass297.06
IUPAC Namedisodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate
SMILESO.O.O.O=P([O-])([O-])CN(CCO)CCO.[Na+].[Na+]
InChIInChI=1S/C5H14NO5P.2Na.3H2O/c7-3-1-6(2-4-8)5-12(9,10)11;;;;;/h7-8H,1-5H2,(H2,9,10,11);;;3*1H2/q;2*+1;;;/p-2
InChIKeyPRDWVVBIZKVXNK-UHFFFAOYSA-L
XLogP-11.32
TPSA201.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 5-11.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diazanium;2-[bis(phosphonatomethyl)amino]ethanol
CID 139597526
octasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
CID 139597076
decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid
CID 20849339
octaazanium;N,N'-bis[2-[bis(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine
CID 139596350
heptaazanium;N-[2-[bis(phosphonatomethyl)amino]ethyl]-N,N',N'-tris(phosphonatomethyl)ethane-1,2-diamine
CID 139598087
undecaazanium;N,N'-bis[2-[bis(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine;hydron
CID 56841295
octapotassium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N-[2-[2-[bis(phosphonatomethyl)amino]ethyl-(phosphonatomethyl)amino]ethyl]-N,N'-bis(phosphonatomethyl)ethane-1,2-diamine;hydron
CID 56844047
diazanium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine
CID 139597306
octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)
CID 90477617
hexapotassium;hydron;N,N,N',N'-tetrakis(phosphonatomethyl)ethane-1,2-diamine
CID 56842167
pentaazanium;N,N,N',N'-tetrakis(phosphonatomethyl)hexane-1,6-diamine
CID 139597643
sodium;azane;2-[bis(2-hydroxyethyl)amino]ethanol;hydroxide;hydrate
CID 173310471

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate?
The IUPAC name of disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate (CID 139796493) is disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate.
What is the SMILES notation for disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate?
The canonical SMILES for disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate is O.O.O.O=P([O-])([O-])CN(CCO)CCO.[Na+].[Na+].
What is the InChIKey of disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate?
The InChIKey is PRDWVVBIZKVXNK-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H14NO5P.2Na.3H2O/c7-3-1-6(2-4-8)5-12(9,10)11;;;;;/h7-8H,1-5H2,(H2,9,10,11);;;3*1H2/q;2*+1;;;/p-2.
What are the key properties of disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate?
disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate has a molecular weight of 297.15 g/mol, XLogP of -11.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-hydroxyethyl(phosphonatomethyl)amino]ethanol;trihydrate is sourced from PubChem (CID 139796493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).