bis(1-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}guanidine); sulfuric acid

• ChemBase ID: 193171
• Molecular Formular: C30H48N6O8S
• Molecular Mass: 652.80252
• Monoisotopic Mass: 652.32543353
• SMILES: S(=O)(=O)(O)O.C(=N)(NCC1(c2cc(c(cc2)OC)OC)CCCC1)N.C(=N)(NCC1(c2cc(c(cc2)OC)OC)CCCC1)N
• Canonical SMILES: OS(=O)(=O)O.COc1cc(ccc1OC)C1(CCCC1)CNC(=N)N.COc1cc(ccc1OC)C1(CCCC1)CNC(=N)N
• InChI: InChI=1S/2C15H23N3O2.H2O4S/c2*1-19-12-6-5-11(9-13(12)20-2)15(7-3-4-8-15)10-18-14(16)17;1-5(2,3)4/h2*5-6,9H,3-4,7-8,10H2,1-2H3,(H4,16,17,18);(H2,1,2,3,4)
• InChIKey: BYIFIOYBWQRVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}guanidine); sulfuric acid
• IUPAC Traditional name: bis(1-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}guanidine); sulfuric acid

Database IDs

• PubChem SID: 164249081
• PubChem CID: 71753144

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5084955
• LogD (pH = 7.4): -0.50722516
• Log P: 1.9069473
• Molar Refractivity: 89.1969 cm^3
• Polarizability: 30.44619 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 0,5 H2SO4
• Classification: Derivatives & analogs of Natural Compounds