6-(ethylamino)-3λ4-oxa-14,21-diazahexacyclo[15.7.1.02,15.04,13.07,12.021,25]pentacosa-1,3,5,7,9,11,13,15,17(25)-nonaen-3-ylium perchlorate

• ChemBase ID: 155963
• Molecular Formular: C24H24ClN3O5
• Molecular Mass: 469.91746
• Monoisotopic Mass: 469.14044856
• SMILES: CCNc1cc2c(c3c1cccc3)nc1cc3c4c(c1[o+]2)CCCN4CCC3.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCNc1cc2[o+]c3c(nc2c2c1cccc2)cc1c2c3CCCN2CCC1
• InChI: InChI=1S/C24H24N3O.ClHO4/c1-2-25-19-14-21-22(17-9-4-3-8-16(17)19)26-20-13-15-7-5-11-27-12-6-10-18(23(15)27)24(20)28-21;2-1(3,4)5/h3-4,8-9,13-14,25H,2,5-7,10-12H2,1H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: LUCMLGWAAXSRPU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethylamino)-3λ^4-oxa-14,21-diazahexacyclo[15.7.1.0^2,^1^5.0^4,^1^3.0^7,^1^2.0^2^1,^2^5]pentacosa-1,3,5,7,9,11,13,15,17(25)-nonaen-3-ylium perchlorate
• IUPAC Traditional name: oxazine 750 perchlorate
• Synonyms: Oxazine 750 perchlorate

Database IDs

• CAS Number: 85256-40-2
• MDL Number: MFCD00217625
• PubChem SID: 162250101; 24886881
• PubChem CID: 9869308

CALCULATED PROPERTIES

• Acid pKa: 17.937056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.465208
• LogD (pH = 7.4): 5.4653406
• Log P: 5.465342
• Molar Refractivity: 115.3555 cm^3
• Polarizability: 46.0623 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 256 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C24H23N3O · HClO4