(1R,2R,9R)-1,2,9,11-tetrahydrogenio-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane sulfuric acid pentahydrate

• ChemBase ID: 120327
• Molecular Formular: C15H37N2O9S
• Molecular Mass: 421.52728
• Monoisotopic Mass: 421.22197677
• SMILES: S(=O)(=O)(O)O.N12[C@@H]([C@H]3CN4C([C@@H](C1)C3)[CH]CCC4)CCCC2.O.O.O.O.O
• Canonical SMILES: C1C[CH]C2N(C1)C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2.OS(=O)(=O)O.O.O.O.O.O
• InChI: InChI=1S/C15H25N2.H2O4S.5H2O/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4;;;;;/h5,12-15H,1-4,6-11H2;(H2,1,2,3,4);5*1H2
• InChIKey: DMKGMVBFOCDNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,9R)-1,2,9,11-tetrahydrogenio-7,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecane sulfuric acid pentahydrate
• IUPAC Traditional name: (1R,2R,9R)-1,2,9,11-tetrahydrogenio-7,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecane sulfuric acid pentahydrate
• Synonyms: (7R,7aR,14R)-tetradecahydro-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocine sulfate pentahydrate

Database IDs

• PubChem SID: 162214680
• PubChem CID: 71308024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.3671618
• LogD (pH = 7.4): -0.38936847
• Log P: 2.0278275
• Molar Refractivity: 71.823 cm^3
• Polarizability: 28.518066 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2SO4, 5 H2O