(1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate

C9H25NNaO8P2 — CID 86820676

IUPAC—
SMILESCCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.O.[Na]
InChIInChI=1S/C9H23NO7P2.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);;1H2
InChIKeyXEBZHSHAWYDRRB-UHFFFAOYSA-N
MW360.24 g/mol
LogP-0.71
Rot. Bonds9

About (1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate

(1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate (PubChem CID 86820676) has the molecular formula C9H25NNaO8P2 and a molecular weight of 360.24 g/mol.

Molecular Properties

Compound Name(1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate
PubChem CID86820676
Molecular FormulaC9H25NNaO8P2
Molecular Weight360.24 g/mol
Exact Mass360.10
IUPAC Name—
SMILESCCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.O.[Na]
InChIInChI=1S/C9H23NO7P2.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);;1H2
InChIKeyXEBZHSHAWYDRRB-UHFFFAOYSA-N
XLogP-0.71
TPSA170.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

Ibandronate
CID 60852
Ibandronate Sodium
CID 23663991
Ibandronate Sodium Anhydrous
CID 23670359
Sdccgsbi-0633790.P001
CID 146015366
[1-Hydroxy-4-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid
CID 11393438
Hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
CID 44828485
3-(N-Cyclohexyl-N-methylamino)-1-hydroxy-propane-1,1-diphosphonic acid
CID 14011705
[3-(Diethylamino)-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 4181343
(1-Hydroxy-1-phosphono-3-piperidin-1-ylpropyl)phosphonic acid
CID 11066627
[1-Hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid
CID 23421500
[1-Hydroxy-3-[methyl(propyl)amino]-1-phosphonopropyl]phosphonic acid
CID 11000789
hydroxy-[(1R)-1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
CID 24868264

Frequently Asked Questions

What is the IUPAC name of (1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate?
The IUPAC name of (1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate (CID 86820676) is not available.
What is the SMILES notation for (1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate?
The canonical SMILES for (1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate is CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O.O.[Na].
What is the InChIKey of (1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate?
The InChIKey is XEBZHSHAWYDRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23NO7P2.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);;1H2.
What are the key properties of (1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate?
(1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate has a molecular weight of 360.24 g/mol, XLogP of -0.71, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate is sourced from PubChem (CID 86820676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).