5-hydroxy-2-methoxy-11-methyl-3H,4H-1,7λ5-[1λ5]pyrido[1,2-a][1λ5,3]diazocin-7-ylium bromide

• ChemBase ID: 201224
• Molecular Formular: C12H15BrN2O2
• Molecular Mass: 299.1637
• Monoisotopic Mass: 298.03168973
• SMILES: [n+]12c(N=C(CCC(=C1)O)OC)c(ccc2)C.[Br-]
• Canonical SMILES: COC1=Nc2c(C)ccc[n+]2C=C(CC1)O.[Br-]
• InChI: InChI=1S/C12H14N2O2.BrH/c1-9-4-3-7-14-8-10(15)5-6-11(16-2)13-12(9)14;/h3-4,7-8H,5-6H2,1-2H3;1H/b10-8+
• InChIKey: KLLVWBCBDAEGKS-VRTOBVRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-methoxy-11-methyl-3H,4H-1,7λ^5-[1λ^5]pyrido[1,2-a][1λ^5,3]diazocin-7-ylium bromide
• IUPAC Traditional name: 5-hydroxy-2-methoxy-11-methyl-3H,4H-1,7λ^5-[1λ^5]pyrido[1,2-a][1λ^5,3]diazocin-7-ylium bromide

Database IDs

• PubChem SID: 164257134
• PubChem CID: 44667689

CALCULATED PROPERTIES

• Acid pKa: 4.199782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.865571
• LogD (pH = 7.4): -2.8795688
• Log P: -2.650292
• Molar Refractivity: 64.356 cm^3
• Polarizability: 23.624174 Å^3
• Polar Surface Area: 45.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Description: (+)Tautomers
• Classification: Derivatives & analogs of Natural Compounds