L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(4-(3-phenoxypropyl)-1-piperazinyl)-, dihydrochloride

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Basic information

CAS: 134185-89-0
Standard SMILES: Cl.Cl.O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N1CCN(CCCOc2ccccc2)CC1
InChIKey: GVNKEEUHNMLNRU-IUDKQXNJSA-N
Molecular formula: C19H30Cl2N2O4
Average molar mass: 421.4 g/mol
Monoisotopic mass: 420.1582628

Names & identifiers

Preferred name: L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(4-(3-phenoxypropyl)-1-piperazinyl)-, dihydrochloride
IUPAC: (3S,3aR,6S,6aR)-3-[4-(3-phenoxypropyl)piperazin-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;dihydrochloride

Names & synonyms

5-Deoxy-5-(4-(3-phenoxypropyl)piperazin-1-yl)-1,4:3,6-dianhydro-L-iditol dihydrochloride134185-89-01,4:3,6-Dianhydro-2-deoxy-2-(4-(3-phenoxypropyl)-1-piperazinyl)-L-iditol dihydrochlorideL-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(4-(3-phenoxypropyl)-1-piperazinyl)-, dihydrochlorideRefChem:350737DTXSID809284951,4:3,6-Dianhydro-2-deoxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]-L-iditol--hydrogen chloride (1/2)1,4:3,6-Dianhydro-2-deoxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]hexitol--hydrogen chloride (1/2)

Database identifiers

CAS: 134185-89-0
PubChem CID: 3077397
DTXSID: DTXSID80928495

Properties

Computed structural properties

Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 27
Formal charge: 0
Complexity: 410

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Compound notes

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