(1S,2R,9R,17R)-13-methyl-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-13-ium iodide

• ChemBase ID: 188633
• Molecular Formular: C16H27IN2O
• Molecular Mass: 390.30285
• Monoisotopic Mass: 390.11681149
• SMILES: N12[C@@H]([C@H]3[C@@H]4[N+](CCC[C@@H]4C1)(CCC3)C)CCCC2=O.[I-]
• Canonical SMILES: O=C1CCC[C@H]2N1C[C@H]1CCC[N+]3([C@H]1[C@H]2CCC3)C.[I-]
• InChI: InChI=1S/C16H27N2O.HI/c1-18-9-3-5-12-11-17-14(7-2-8-15(17)19)13(16(12)18)6-4-10-18;/h12-14,16H,2-11H2,1H3;1H/q+1;/p-1/t12-,13+,14-,16-,18?;/m1./s1
• InChIKey: JEXQUSGMXKISTO-QTYYHUBTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,9R,17R)-13-methyl-6-oxo-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadecan-13-ium iodide
• IUPAC Traditional name: (1S,2R,9R,17R)-13-methyl-6-oxo-7,13-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadecan-13-ium iodide

Database IDs

• PubChem SID: 164244543
• PubChem CID: 44659371

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.086414
• LogD (pH = 7.4): -3.0864093
• Log P: -3.0864093
• Molar Refractivity: 87.3621 cm^3
• Polarizability: 29.95405 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds