[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid

C10H25NO7P2 — CID 23421500

IUPAC[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid
SMILESCCCCCN(C)C(C)CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H25NO7P2/c1-4-5-6-7-11(3)9(2)8-10(12,19(13,14)15)20(16,17)18/h9,12H,4-8H2,1-3H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyMSRQIJBDCJGBCJ-UHFFFAOYSA-N
MW333.26 g/mol
LogP0.89
Rot. Bonds9

About [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid

[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid (PubChem CID 23421500) has the molecular formula C10H25NO7P2 and a molecular weight of 333.26 g/mol. Its IUPAC name is [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid
PubChem CID23421500
Molecular FormulaC10H25NO7P2
Molecular Weight333.26 g/mol
Exact Mass333.11
IUPAC Name[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid
SMILESCCCCCN(C)C(C)CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H25NO7P2/c1-4-5-6-7-11(3)9(2)8-10(12,19(13,14)15)20(16,17)18/h9,12H,4-8H2,1-3H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyMSRQIJBDCJGBCJ-UHFFFAOYSA-N
XLogP0.89
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 50.89
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-(Dimethylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 11011281
hydroxy-[(1R)-1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphinate
CID 24868264
Ibandronate monohydrate
CID 57520671
(1-Hydroxy-3-(methyl(pentyl)amino)propane-1,1-diyl)diphosphonic acid, sodium salt hydrate
CID 86820676
Ibandronic Acid-d3
CID 25230517

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid (CID 23421500) is [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid is CCCCCN(C)C(C)CC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid?
The InChIKey is MSRQIJBDCJGBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25NO7P2/c1-4-5-6-7-11(3)9(2)8-10(12,19(13,14)15)20(16,17)18/h9,12H,4-8H2,1-3H3,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid?
[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid has a molecular weight of 333.26 g/mol, XLogP of 0.89, 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]-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 23421500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).