{[(8E)-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}urea hydrochloride

• ChemBase ID: 185056
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: C12=C(N3C(C/C/1=N\NC(=O)N)c1c(CC3)cccc1)CCCC2=O.Cl
• Canonical SMILES: NC(=O)N/N=C/1\CC2N(C3=C1C(=O)CCC3)CCc1c2cccc1.Cl
• InChI: InChI=1S/C18H20N4O2.ClH/c19-18(24)21-20-13-10-15-12-5-2-1-4-11(12)8-9-22(15)14-6-3-7-16(23)17(13)14;/h1-2,4-5,15H,3,6-10H2,(H3,19,21,24);1H/b20-13+
• InChIKey: NFWSNWICUUCFQE-UNUAAEKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(8E)-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]amino}urea hydrochloride
• IUPAC Traditional name: [(8E)-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraen-8-ylidene]aminourea hydrochloride

Database IDs

• PubChem SID: 164240966
• PubChem CID: 44668221

CALCULATED PROPERTIES

• Acid pKa: 11.798933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.362813
• LogD (pH = 7.4): 1.6026005
• Log P: 1.6067165
• Molar Refractivity: 92.0716 cm^3
• Polarizability: 34.209114 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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