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Ibandronate Impurity 7

CAT: 1299-RM-I021407-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I021407-02Size:25 mg
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CAS Number
2271411-87-9
Synonyms
N- (3-hydroxy-3,3-diphosphonopropyl) -N-methylpentan-1-amine oxide
Molecular Formula
C9H23NO8P2
Molecular Weight
335.23
Target Alternative Name
Ibandronate
Product Name Synonym
N- (3-hydroxy-3,3-diphosphonopropyl) -N-methylpentan-1-amine oxide

Chemical Information

N-(3-hydroxy-3,3-diphosphonopropyl)-N-methylpentan-1-amine oxide
CAS Number2271411-87-9
PubChem CID176485425
IUPAC NameN-(3-hydroxy-3,3-diphosphonopropyl)-N-methylpentan-1-amine oxide
Molecular FormulaC9H23NO8P2
Molecular Weight335.23
XLogP-2.4
Topological Polar Surface Area153
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count20
Formal Charge0
Complexity383
SMILES
CCCCC[N+](C)(CCC(O)(P(=O)(O)O)P(=O)(O)O)[O-]
InChI
InChI=1S/C9H23NO8P2/c1-3-4-5-7-10(2,12)8-6-9(11,19(13,14)15)20(16,17)18/h11H,3-8H2,1-2H3,(H2,13,14,15)(H2,16,17,18)
InChIKey
MJUZMQLSTPNDHX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-hydroxy-3,3-diphosphonopropyl)-N-methylpentan-1-amine oxide
CAS: 2271411-87-9
CID: 176485425
Formula: C9H23NO8P2
MW: 335.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight335.23
XLogP3-2.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass335.08989069
Monoisotopic Mass335.08989069
Topological Polar Surface Area153 Ų
Heavy Atom Count20
Formal Charge0
Complexity383
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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