12-methoxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene; methanesulfonic acid

• ChemBase ID: 186199
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: n12c3c(c4c1ccc(c4)OC)CCCC3NCC2.S(=O)(=O)(O)C
• Canonical SMILES: CS(=O)(=O)O.COc1ccc2c(c1)c1CCCC3c1n2CCN3
• InChI: InChI=1S/C15H18N2O.CH4O3S/c1-18-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;1-5(2,3)4/h5-6,9,13,16H,2-4,7-8H2,1H3;1H3,(H,2,3,4)
• InChIKey: YPWMNPDBMVXIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methoxy-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene; methanesulfonic acid
• IUPAC Traditional name: 12-methoxy-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene; methanesulfonic acid

Database IDs

• PubChem SID: 164242109
• PubChem CID: 2876129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47426128
• LogD (pH = 7.4): 1.1383566
• Log P: 2.4336305
• Molar Refractivity: 71.8427 cm^3
• Polarizability: 29.04093 Å^3
• Polar Surface Area: 26.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3SO3H
• Classification: Rare Derivatives of Natural Compounds