(2S)-13-ethyl-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-13-ium iodide

• ChemBase ID: 188885
• Molecular Formular: C17H29IN2O
• Molecular Mass: 404.32943
• Monoisotopic Mass: 404.13246156
• SMILES: N12[C@H](C3C4[N+](CCC3)(CCCC4C1)CC)CCCC2=O.[I-]
• Canonical SMILES: CC[N+]12CCCC3C2C(CCC1)CN1[C@H]3CCCC1=O.[I-]
• InChI: InChI=1S/C17H29N2O.HI/c1-2-19-10-4-6-13-12-18-15(8-3-9-16(18)20)14(17(13)19)7-5-11-19;/h13-15,17H,2-12H2,1H3;1H/q+1;/p-1/t13?,14?,15-,17?,19?;/m0./s1
• InChIKey: INKGNVXVJRHEAC-HNYRFXKFSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244795
• PubChem CID: 44655766

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.7296062
• LogD (pH = 7.4): -2.7296014
• Log P: -2.7296014
• Molar Refractivity: 92.1107 cm^3
• Polarizability: 31.79597 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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