sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate

C9H24NNaO8P2 — CID 23663991

IUPACsodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate
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/q;+1;/p-1
InChIKeyVBDRTGFACFYFCT-UHFFFAOYSA-M
MW359.23 g/mol
LogP-3.95
Rot. Bonds9

About sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate

sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate (PubChem CID 23663991) has the molecular formula C9H24NNaO8P2 and a molecular weight of 359.23 g/mol. Its IUPAC name is sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate.

Molecular Properties

Compound Namesodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate
PubChem CID23663991
Molecular FormulaC9H24NNaO8P2
Molecular Weight359.23 g/mol
Exact Mass359.09
IUPAC Namesodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate
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/q;+1;/p-1
InChIKeyVBDRTGFACFYFCT-UHFFFAOYSA-M
XLogP-3.95
TPSA172.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 5-3.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
Boniva
CID 44828485
Ibandronate Sodium Anhydrous
CID 23670359
Sdccgsbi-0633790.P001
CID 146015366
[1-Hydroxy-4-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid
CID 11393438
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
Phosphonic acid, [1-hydroxy-3-(methylpentylamino)propylidene]bis-, conjugate acid
CID 5276538

Frequently Asked Questions

What is the IUPAC name of sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate?
The IUPAC name of sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate (CID 23663991) is sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate.
What is the SMILES notation for sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate?
The canonical SMILES for sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate is CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O.O.[Na+].
What is the InChIKey of sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate?
The InChIKey is VBDRTGFACFYFCT-UHFFFAOYSA-M. 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/q;+1;/p-1.
What are the key properties of sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate?
sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate has a molecular weight of 359.23 g/mol, XLogP of -3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydroxy-[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate;hydrate is sourced from PubChem (CID 23663991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).