13$l^{5}-azatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(19),2(7),3,5,11,13,15,17-octaen-13-ylium perchlorate

• ChemBase ID: 83756
• Molecular Formular: C18H16ClNO4
• Molecular Mass: 345.77694
• Monoisotopic Mass: 345.07678568
• SMILES: [Cl](=O)(=O)(=O)[O-].[n+]12ccccc1cc1c(c2)CCCc2c1cccc2
• Canonical SMILES: C1Cc2c[n+]3ccccc3cc2c2c(C1)cccc2.[O-][Cl](=O)(=O)=O
• InChI: InChI=1S/C18H16N.ClHO4/c1-2-10-17-14(6-1)7-5-8-15-13-19-11-4-3-9-16(19)12-18(15)17;2-1(3,4)5/h1-4,6,9-13H,5,7-8H2;(H,2,3,4,5)/q+1;/p-1
• InChIKey: RZRYKFBQBSBSNX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 13$l^{5}-azatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(19),2(7),3,5,11,13,15,17-octaen-13-ylium perchlorate
• IUPAC Traditional name: 13$l^{5}-azatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-1(19),2(7),3,5,11,13,15,17-octaen-13-ylium perchlorate ion
• Synonyms: 5H,6H,7H-benzo[6,7]cyclohepta[b]quinolizinium perchlorate

Database IDs

• MDL Number: MFCD00179535
• PubChem SID: 162070873
• PubChem CID: 2780881

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8509331
• LogD (pH = 7.4): 1.8509331
• Log P: 1.8509331
• Molar Refractivity: 80.5011 cm^3
• Polarizability: 32.277115 Å^3
• Polar Surface Area: 4.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true