disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate

C7H20N2Na2O7P2S2 — CID 171382657

IUPACdisodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate
SMILESO.O=P([O-])(O)SCCNCCCNCCSP(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C7H20N2O6P2S2.2Na.H2O/c10-16(11,12)18-6-4-8-2-1-3-9-5-7-19-17(13,14)15;;;/h8-9H,1-7H2,(H2,10,11,12)(H2,13,14,15);;;1H2/q;2*+1;/p-2
InChIKeyGPMYTTWNUZEWEM-UHFFFAOYSA-L
MW416.31 g/mol
LogP-7.87
Rot. Bonds12

About disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate

disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate (PubChem CID 171382657) has the molecular formula C7H20N2Na2O7P2S2 and a molecular weight of 416.31 g/mol. Its IUPAC name is disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate.

Molecular Properties

Compound Namedisodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate
PubChem CID171382657
Molecular FormulaC7H20N2Na2O7P2S2
Molecular Weight416.31 g/mol
Exact Mass416.00
IUPAC Namedisodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate
SMILESO.O=P([O-])(O)SCCNCCCNCCSP(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C7H20N2O6P2S2.2Na.H2O/c10-16(11,12)18-6-4-8-2-1-3-9-5-7-19-17(13,14)15;;;/h8-9H,1-7H2,(H2,10,11,12)(H2,13,14,15);;;1H2/q;2*+1;/p-2
InChIKeyGPMYTTWNUZEWEM-UHFFFAOYSA-L
XLogP-7.87
TPSA176.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 5-7.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

lithium hydroxy-[2-[[3-(methylamino)-3-sulfanylidenepropyl]amino]ethylsulfanyl]phosphinate
CID 23693547
2-[3-(propan-2-ylamino)propylamino]ethylsulfanylphosphonic acid
CID 177119406
3-(4-aminobutylamino)propylsulfanylphosphonic acid;dihydrate
CID 21116412
pentadecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;pentaphosphate
CID 175158292
calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate
CID 174896105
tris(N-butylbutan-1-amine);methanol;phosphoric acid;trihydrate
CID 173413745
trisodium;phosphoric acid;phosphate
CID 172853200
sodium;dihydrogen phosphate;pentahydrate
CID 141311131
sodium;hydrogen phosphate;dodecahydrate
CID 18980410
cerium(3+);phosphate;dihydrate
CID 158488180
trisodium;phosphate;pentahydrate
CID 19993446
trisodium;phosphate;dodecahydrate
CID 516998

Frequently Asked Questions

What is the IUPAC name of disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate?
The IUPAC name of disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate (CID 171382657) is disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate.
What is the SMILES notation for disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate?
The canonical SMILES for disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate is O.O=P([O-])(O)SCCNCCCNCCSP(=O)([O-])O.[Na+].[Na+].
What is the InChIKey of disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate?
The InChIKey is GPMYTTWNUZEWEM-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H20N2O6P2S2.2Na.H2O/c10-16(11,12)18-6-4-8-2-1-3-9-5-7-19-17(13,14)15;;;/h8-9H,1-7H2,(H2,10,11,12)(H2,13,14,15);;;1H2/q;2*+1;/p-2.
What are the key properties of disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate?
disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate has a molecular weight of 416.31 g/mol, XLogP of -7.87, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydroxy-[2-[3-[2-[hydroxy(oxido)phosphoryl]sulfanylethylamino]propylamino]ethylsulfanyl]phosphinate;hydrate is sourced from PubChem (CID 171382657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).