{1-Hydroxy-3-[(4-phenylbutyl)amino]propane-1,1-diyl}bis(phosphonic acid) hydrochloride

HCID 406410

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Basic information

CAS: 124369-77-3
Standard SMILES: Cl.O=P(O)(O)C(O)(CCNCCCCc1ccccc1)P(=O)(O)O
InChIKey: QUZHOSXHAJUBAH-UHFFFAOYSA-N
Molecular formula: C13H24ClNO7P2
Average molar mass: 403.73 g/mol
Monoisotopic mass: 403.0716538

Names & identifiers

Preferred name: {1-Hydroxy-3-[(4-phenylbutyl)amino]propane-1,1-diyl}bis(phosphonic acid) hydrochloride
IUPAC: [1-hydroxy-3-(4-phenylbutylamino)-1-phosphonopropyl]phosphonic acid;hydrochloride

Names & synonyms

124369-77-3{1-hydroxy-3-[(4-phenylbutyl)amino]propane-1,1-diyl}bis(phosphonic acid) hydrochlorideNSC724487DTXSID30328123NSC-724487N-(4-phenylbutyl)-3-aminopropyl-1-hydroxy-1,1-bisphosphonate (hydrate){1-Hydroxy-3-[(4-phenylbutyl)amino]propane-1,1-diyl}bis(phosphonic acid)--hydrogen chloride (1/1)

Database identifiers

CAS: 124369-77-3
PubChem CID: 406410
DTXSID: DTXSID30328123

Properties

Computed structural properties

Topological polar surface area: 147 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 8
Rotatable bonds: 10
Heavy atoms: 24
Formal charge: 0
Complexity: 420

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