diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate)

C10H30N4O10P2S2 — CID 131717707

IUPACdiazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate)
SMILESO=C([O-])CNCCSCP(=O)(O)O.O=C([O-])CNCCSCP(=O)(O)O.[NH4+].[NH4+]
InChIInChI=1S/2C5H12NO5PS.2H3N/c2*7-5(8)3-6-1-2-13-4-12(9,10)11;;/h2*6H,1-4H2,(H,7,8)(H2,9,10,11);2*1H3
InChIKeyLITSYEOMSVOGLS-UHFFFAOYSA-N
MW492.45 g/mol
LogP-2.86
Rot. Bonds14

About diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate)

diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate) (PubChem CID 131717707) has the molecular formula C10H30N4O10P2S2 and a molecular weight of 492.45 g/mol. Its IUPAC name is diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate).

Molecular Properties

Compound Namediazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate)
PubChem CID131717707
Molecular FormulaC10H30N4O10P2S2
Molecular Weight492.45 g/mol
Exact Mass492.09
IUPAC Namediazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate)
SMILESO=C([O-])CNCCSCP(=O)(O)O.O=C([O-])CNCCSCP(=O)(O)O.[NH4+].[NH4+]
InChIInChI=1S/2C5H12NO5PS.2H3N/c2*7-5(8)3-6-1-2-13-4-12(9,10)11;;/h2*6H,1-4H2,(H,7,8)(H2,9,10,11);2*1H3
InChIKeyLITSYEOMSVOGLS-UHFFFAOYSA-N
XLogP-2.86
TPSA292.38 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 5-2.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(2-(phosphonomethylamino)acetate)
CID 139601008
diazanium;2-(carboxylatomethylamino)acetate
CID 18769481
sodium 2-(2-hydroxyethylamino)acetate
CID 23668304
tetrasodium bis(2-(carboxylatomethylamino)acetate)
CID 141397482
disodium bis(2-(2-aminoethylamino)acetate)
CID 173036397
sodium;2-(2-aminoethylamino)acetate;tris(ethane-1,2-diamine)
CID 23701740
2-(phosphonomethylamino)acetate;tetrabutylazanium
CID 121334190
copper(1+);2-(octylamino)acetate
CID 21278666
dipotassium;2-[2-(carboxymethylsulfanyl)ethylamino]acetic acid;hydride
CID 173272303
sodium 4-(hydroxymethylamino)butanoate
CID 141391824
disodium;4-(3-carboxylatopropylsulfanyl)butanoate
CID 22572369
tetrasodium;tetrakis(2-(carboxymethylamino)acetate)
CID 141289708

Frequently Asked Questions

What is the IUPAC name of diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate)?
The IUPAC name of diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate) (CID 131717707) is diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate).
What is the SMILES notation for diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate)?
The canonical SMILES for diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate) is O=C([O-])CNCCSCP(=O)(O)O.O=C([O-])CNCCSCP(=O)(O)O.[NH4+].[NH4+].
What is the InChIKey of diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate)?
The InChIKey is LITSYEOMSVOGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12NO5PS.2H3N/c2*7-5(8)3-6-1-2-13-4-12(9,10)11;;/h2*6H,1-4H2,(H,7,8)(H2,9,10,11);2*1H3.
What are the key properties of diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate)?
diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate) has a molecular weight of 492.45 g/mol, XLogP of -2.86, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium bis(2-[2-(phosphonomethylsulfanyl)ethylamino]acetate) is sourced from PubChem (CID 131717707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).