L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(3-phenylpropyl)amino)-, 5-nitrate, monohydrochloride

HCID 3067643

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Basic information

CAS: 81786-39-2
Standard SMILES: CN(CCCc1ccccc1)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].Cl
InChIKey: UMOQWJBMJXPHNT-BTXUNPJVSA-N
Molecular formula: C16H23ClN2O5
Average molar mass: 358.8 g/mol
Monoisotopic mass: 358.1295495

Names & identifiers

Preferred name: L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(3-phenylpropyl)amino)-, 5-nitrate, monohydrochloride
IUPAC: [(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
English name: [(1S,2S,5R,6S)-6-(methyl-(3-phenylpropyl)amino)-4,8-dioxabicyclo[3.3.0 ]oct-2-yl] nitrate hydrochloride
Molecular formula: C16H23ClN2O5
Molecular weight: 0

Names & synonyms

81786-39-25-(N-Methyl-N-(3-phenylpropyl)-amino)-5-desoxy-1,4:3,6-dianhydro-L-idit-2-nitrat HCl [German]L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(3-phenylpropyl)amino)-, 5-nitrate, monohydrochloride5-(N-Methyl-N-(3-phenylpropyl)-amino)-5-desoxy-1,4:3,6-dianhydro-L-idit-2-nitrat HClRefChem:350748DTXSID3010022141,4:3,6-Dianhydro-2-deoxy-2-[methyl(3-phenylpropyl)amino]-5-O-nitro-L-iditol--hydrogen chloride (1/1)1,4:3,6-Dianhydro-2-deoxy-2-[methyl(3-phenylpropyl)amino]-5-O-nitrohexitol--hydrogen chloride (1/1)[(1S,2S,5R,6S)-6-(methyl-(3-phenylpropyl)amino)-4,8-dioxabicyclo[3.3.0 ]oct-2-yl] nitrate hydrochloride

Database identifiers

CAS: 81786-39-2
PubChem CID: 3067643
DTXSID: DTXSID301002214

Properties

Computed structural properties

Topological polar surface area: 76.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 24
Formal charge: 0
Complexity: 396

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