(1S)-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2(10),3,8,15-tetraen-12-ium iodide

• ChemBase ID: 181486
• Molecular Formular: C17H20INO2
• Molecular Mass: 397.25067
• Monoisotopic Mass: 397.05387689
• SMILES: [N+]12(C3[C@H](c4c(C1)cc1c(c4)OCO1)CCC=C3CC2)C.[I-]
• Canonical SMILES: C[N+]12CCC3=CCC[C@H](C23)c2c(C1)cc1OCOc1c2.[I-]
• InChI: InChI=1S/C17H20NO2.HI/c1-18-6-5-11-3-2-4-13(17(11)18)14-8-16-15(19-10-20-16)7-12(14)9-18;/h3,7-8,13,17H,2,4-6,9-10H2,1H3;1H/q+1;/p-1/t13-,17?,18?;/m0./s1
• InChIKey: GSNSSZPUBRWDIO-TVIPZRLESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.0^2,^1^0.0^4,^8.0^1^5,^1^9]nonadeca-2(10),3,8,15-tetraen-12-ium iodide
• IUPAC Traditional name: (1S)-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.0^2,^1^0.0^4,^8.0^1^5,^1^9]nonadeca-2(10),3,8,15-tetraen-12-ium iodide

Database IDs

• PubChem SID: 164237396
• PubChem CID: 52993185

CALCULATED PROPERTIES

• Acid pKa: 19.002796
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7358449
• LogD (pH = 7.4): -1.7358449
• Log P: -1.7358449
• Molar Refractivity: 89.317 cm^3
• Polarizability: 30.148544 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Genuine Natural Compounds