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

• ChemBase ID: 197761
• Molecular Formular: C20H26N2O3S
• Molecular Mass: 374.49704
• Monoisotopic Mass: 374.1664137
• SMILES: n12c3c(c4c1ccc(c4)C1=CCCC1)CCCC3NCC2.S(=O)(=O)(O)C
• Canonical SMILES: C1CC=C(C1)c1ccc2c(c1)c1CCCC3c1n2CCN3.CS(=O)(=O)O
• InChI: InChI=1S/C19H22N2.CH4O3S/c1-2-5-13(4-1)14-8-9-18-16(12-14)15-6-3-7-17-19(15)21(18)11-10-20-17;1-5(2,3)4/h4,8-9,12,17,20H,1-3,5-7,10-11H2;1H3,(H,2,3,4)
• InChIKey: XITXBKVHMSOIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(cyclopent-1-en-1-yl)-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-(cyclopent-1-en-1-yl)-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: 164253671
• PubChem CID: 50985673

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.098411
• LogD (pH = 7.4): 2.7193696
• Log P: 3.9948761
• Molar Refractivity: 87.8201 cm^3
• Polarizability: 34.90667 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3SO3H
• Classification: Derivatives & analogs of Natural Compounds