hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate

C9H23NO7P2 — CID 146015366

💊View drug profile → ibandronic acid
IUPAChydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate
SMILESCCCCCN(C)CCC([OH2+])(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C9H23NO7P2/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)
InChIKeyMPBVHIBUJCELCL-UHFFFAOYSA-N
MW319.23 g/mol
LogP-0.40
Rot. Bonds9

About hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate

hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate (PubChem CID 146015366) has the molecular formula C9H23NO7P2 and a molecular weight of 319.23 g/mol. Its IUPAC name is hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate
PubChem CID146015366
Molecular FormulaC9H23NO7P2
Molecular Weight319.23 g/mol
Exact Mass319.09
IUPAC Namehydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate
SMILESCCCCCN(C)CCC([OH2+])(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C9H23NO7P2/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)
InChIKeyMPBVHIBUJCELCL-UHFFFAOYSA-N
XLogP-0.40
TPSA144.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ibandronate
CID 60852
Ibandronate Sodium
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Olpadronic Acid
CID 198716
Ibandronate Sodium Anhydrous
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[1-Hydroxy-4-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid
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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
[3-(Azepan-1-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 11823256
[1-Hydroxy-3-[methyl(pentyl)amino]-1-phosphonobutyl]phosphonic acid
CID 23421500
[1-Hydroxy-3-[methyl(propyl)amino]-1-phosphonopropyl]phosphonic acid
CID 11000789

Frequently Asked Questions

What is the IUPAC name of hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate?
The IUPAC name of hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate (CID 146015366) is hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate.
What is the SMILES notation for hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate?
The canonical SMILES for hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate is CCCCCN(C)CCC([OH2+])(P(=O)([O-])O)P(=O)(O)O.
What is the InChIKey of hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate?
The InChIKey is MPBVHIBUJCELCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23NO7P2/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).
What are the key properties of hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate?
hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate has a molecular weight of 319.23 g/mol, XLogP of -0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[3-[methyl(pentyl)amino]-1-oxonio-1-phosphonopropyl]phosphinate is sourced from PubChem (CID 146015366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).