7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane sulfuric acid pentahydrate

• ChemBase ID: 108930
• Molecular Formular: C15H38N2O9S
• Molecular Mass: 422.53522
• Monoisotopic Mass: 422.22980181
• SMILES: O.O.O.O.O.OS(=O)(=O)O.C1CCN2CC3CC(CN4CCCCC34)C2C1
• Canonical SMILES: C1CCC2N(C1)CC1CC2CN2C1CCCC2.OS(=O)(=O)O.O.O.O.O.O
• InChI: InChI=1S/C15H26N2.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;;;;;/h12-15H,1-11H2;(H2,1,2,3,4);5*1H2
• InChIKey: WNSDDGBLIALDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane sulfuric acid pentahydrate
• IUPAC Traditional name: genisteine-alkaloid sulfuric acid pentahydrate
• Synonyms: SPARTEINE SULFATE

Database IDs

• CAS Number: 299-39-8
• EC Number: 206-078-4
• PubChem SID: 162095037
• PubChem CID: 21954285

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

Safety Information

• RTECS: WG6430000

DETAILS

MP Biomedicals - 05209267

MP Biomedicals Rare Chemical collection