1-(4-{[(1E)-3-methylbut-1-en-1-yl]amino}butyl)guanidine; bis(benzoic acid)

• ChemBase ID: 182856
• Molecular Formular: C24H34N4O4
• Molecular Mass: 442.55116
• Monoisotopic Mass: 442.25800559
• SMILES: C(=N)(NCCCCN/C=C/C(C)C)N.C(=O)(c1ccccc1)O.C(=O)(c1ccccc1)O
• Canonical SMILES: OC(=O)c1ccccc1.OC(=O)c1ccccc1.NC(=N)NCCCCN/C=C/C(C)C
• InChI: InChI=1S/C10H22N4.2C7H6O2/c1-9(2)5-8-13-6-3-4-7-14-10(11)12;2*8-7(9)6-4-2-1-3-5-6/h5,8-9,13H,3-4,6-7H2,1-2H3,(H4,11,12,14);2*1-5H,(H,8,9)/b8-5+
• InChIKey: PGVBDPGCERXYRB-RMZRELHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(1E)-3-methylbut-1-en-1-yl]amino}butyl)guanidine; bis(benzoic acid)
• IUPAC Traditional name: 1-(4-{[(1E)-3-methylbut-1-en-1-yl]amino}butyl)guanidine; bis(benzoic acid)

Database IDs

• PubChem SID: 164238766
• PubChem CID: 12812394

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -4.6266155
• LogD (pH = 7.4): -3.2447088
• Log P: 0.87658656
• Molar Refractivity: 71.3831 cm^3
• Polarizability: 23.041077 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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