octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate

C8H24N2Na8O17P4 — CID 173068909

IUPACoctasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate
SMILESNCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C4H13NO7P2.8Na.3H2O/c2*5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;;;;;;;;/h2*6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;;;;;;;;3*1H2/q;;8*+1;;;/p-8
InChIKeyZZCBHRQLANDCDB-UHFFFAOYSA-F
MW728.09 g/mol
LogP-34.04
Rot. Bonds10

About octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate

octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate (PubChem CID 173068909) has the molecular formula C8H24N2Na8O17P4 and a molecular weight of 728.09 g/mol. Its IUPAC name is octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate.

Molecular Properties

Compound Nameoctasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate
PubChem CID173068909
Molecular FormulaC8H24N2Na8O17P4
Molecular Weight728.09 g/mol
Exact Mass727.92
IUPAC Nameoctasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate
SMILESNCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C4H13NO7P2.8Na.3H2O/c2*5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;;;;;;;;/h2*6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;;;;;;;;3*1H2/q;;8*+1;;;/p-8
InChIKeyZZCBHRQLANDCDB-UHFFFAOYSA-F
XLogP-34.04
TPSA439.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.09
LogP ≤ 5-34.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol
CID 72645123
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
potassium;sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173273911
tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
CID 102068584
(4-hydroxy-4,4-diphosphonatobutyl)azanium
CID 7048550
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate
CID 45358001
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)
CID 158889526
CID 130206263
CID 130206263
calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate
CID 174896105
2-aminoethanol;iron(3+);phosphate
CID 87771610

Frequently Asked Questions

What is the IUPAC name of octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate?
The IUPAC name of octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate (CID 173068909) is octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate.
What is the SMILES notation for octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate?
The canonical SMILES for octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate is NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].NCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate?
The InChIKey is ZZCBHRQLANDCDB-UHFFFAOYSA-F. The full InChI is InChI=1S/2C4H13NO7P2.8Na.3H2O/c2*5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;;;;;;;;/h2*6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;;;;;;;;3*1H2/q;;8*+1;;;/p-8.
What are the key properties of octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate?
octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate has a molecular weight of 728.09 g/mol, XLogP of -34.04, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate is sourced from PubChem (CID 173068909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).