(1R,9R,10R)-14-methyl-6-oxo-7,14-diazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4-dien-14-ium iodide

• ChemBase ID: 207600
• Molecular Formular: C15H21IN2O
• Molecular Mass: 372.24451
• Monoisotopic Mass: 372.0698613
• SMILES: n12c([C@H]3C[N+]4([C@@H]([C@@H](C1)C3)CCC4)C)cccc2=O.[I-]
• Canonical SMILES: O=c1cccc2n1C[C@H]1C[C@@H]2C[N+]2([C@@H]1CCC2)C.[I-]
• InChI: InChI=1S/C15H21N2O.HI/c1-17-7-3-5-14(17)11-8-12(10-17)13-4-2-6-15(18)16(13)9-11;/h2,4,6,11-12,14H,3,5,7-10H2,1H3;1H/q+1;/p-1/t11?,12?,14-,17?;/m1./s1
• InChIKey: XNJOPVGIYGEFEI-FZDQJODGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,10R)-14-methyl-6-oxo-7,14-diazatetracyclo[7.6.1.0^2,^7.0^1^0,^1^4]hexadeca-2,4-dien-14-ium iodide
• IUPAC Traditional name: (1R,9R,10R)-14-methyl-6-oxo-7,14-diazatetracyclo[7.6.1.0^2,^7.0^1^0,^1^4]hexadeca-2,4-dien-14-ium iodide

Database IDs

• PubChem SID: 164263510
• PubChem CID: 52994027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.5935779
• LogD (pH = 7.4): -3.5935779
• Log P: -3.5935779
• Molar Refractivity: 85.3478 cm^3
• Polarizability: 27.629957 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: Rare Derivatives of Natural Compounds