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

• ChemBase ID: 181401
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: n12c3c(c4c1ccc(c4)C(=O)OCC)CCCC3NCC2.S(=O)(=O)(O)C
• Canonical SMILES: CS(=O)(=O)O.CCOC(=O)c1ccc2c(c1)c1CCCC3c1n2CCN3
• InChI: InChI=1S/C17H20N2O2.CH4O3S/c1-2-21-17(20)11-6-7-15-13(10-11)12-4-3-5-14-16(12)19(15)9-8-18-14;1-5(2,3)4/h6-7,10,14,18H,2-5,8-9H2,1H3;1H3,(H,2,3,4)
• InChIKey: VUYPMKSVKKAYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237311
• PubChem CID: 52993179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07922274
• LogD (pH = 7.4): 1.7162935
• Log P: 2.9515867
• Molar Refractivity: 82.1534 cm^3
• Polarizability: 32.760933 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3SO2OH
• Classification: Rare Derivatives of Natural Compounds