1-hydroxy-13-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-13-ium

• ChemBase ID: 305165
• Molecular Formular: C20H20NO5+
• Molecular Mass: 354.3765
• Monoisotopic Mass: 354.13414775
• SMILES: c12c(cc3c(c1)CC[N+]1(C3(Cc3c(C1)c1c(cc3)OCO1)O)C)OCO2
• Canonical SMILES: C[N+]12CCc3c(C2(O)Cc2c(C1)c1OCOc1cc2)cc1c(c3)OCO1
• InChI: InChI=1S/C20H20NO5/c1-21-5-4-12-6-17-18(25-10-24-17)7-15(12)20(21,22)8-13-2-3-16-19(14(13)9-21)26-11-23-16/h2-3,6-7,22H,4-5,8-11H2,1H3/q+1
• InChIKey: SZMZXQWCICMUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-13-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.0^2,^1^0.0^4,^8.0^1^5,^2^3.0^1^6,^2^0]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-13-ium
• IUPAC Traditional name: 1-hydroxy-13-methyl-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.0^2,^1^0.0^4,^8.0^1^5,^2^3.0^1^6,^2^0]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-13-ium
• Synonyms: Hydroprotopine

Database IDs

• CAS Number: 128397-41-1

CALCULATED PROPERTIES

• Acid pKa: 11.106214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.555575
• LogD (pH = 7.4): -1.5539765
• Log P: -1.5555954
• Molar Refractivity: 104.5278 cm^3
• Polarizability: 36.367554 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder