3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1,3,5,7,9,11,14,20-octaene; nitric acid

• ChemBase ID: 111265
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: O[N+](=O)[O-].C1CCc2cc3c4nc5ccccc5c4ccn3cc2C1
• Canonical SMILES: C1CCc2c(C1)cc1n(c2)ccc2c1nc1c2cccc1.[O-][N+](=O)O
• InChI: InChI=1S/C19H16N2.HNO3/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1;2-1(3)4/h3-4,7-12H,1-2,5-6H2;(H,2,3,4)
• InChIKey: IECUCQNAZVURGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1,3,5,7,9,11,14,20-octaene; nitric acid
• IUPAC Traditional name: acid, nitric; sempervirine
• Synonyms: SEMPERVIRINE NITRATE

Database IDs

• CAS Number: 5436-46-4
• PubChem SID: 162097068
• PubChem CID: 5351497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5880985
• LogD (pH = 7.4): 4.594908
• Log P: 4.594996
• Molar Refractivity: 85.6224 cm^3
• Polarizability: 35.72872 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276°C

DETAILS

MP Biomedicals - 05218419

MP Biomedicals Rare Chemical collection