(1r,5R,7S)-1,5,7-trimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-1-ium iodide

• ChemBase ID: 185746
• Molecular Formular: C11H21IN2
• Molecular Mass: 308.20231
• Monoisotopic Mass: 308.07494668
• SMILES: [N@@+]12(CN3C[C@@](C2)(C[C@@](C1)(C3)C)C)C.[I-]
• Canonical SMILES: C[C@]12CN3C[C@@](C1)(C)C[N@+](C2)(C3)C.[I-]
• InChI: InChI=1S/C11H21N2.HI/c1-10-4-11(2)6-12(5-10)9-13(3,7-10)8-11;/h4-9H2,1-3H3;1H/q+1;/p-1/t10-,11+,13+
• InChIKey: MPNALYJDDJYPOC-CPXMTCALSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,5R,7S)-1,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-1-ium iodide
• IUPAC Traditional name: (1r,3s,5R,7S)-1,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-1-ium iodide

Database IDs

• PubChem SID: 164241656
• PubChem CID: 52993437

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.0468438
• LogD (pH = 7.4): -3.031693
• Log P: -3.0314963
• Molar Refractivity: 65.6385 cm^3
• Polarizability: 21.80247 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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