6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl 6-aminohexanoate dihydrochloride

• ChemBase ID: 182223
• Molecular Formular: C25H34Cl2N2O4S
• Molecular Mass: 529.51946
• Monoisotopic Mass: 528.16163394
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CCCCCC)OC(=O)CCCCCN.Cl.Cl
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)CCCCCN)occ(c2=O)c1scc(n1)C.Cl.Cl
• InChI: InChI=1S/C25H32N2O4S.2ClH/c1-3-4-5-7-10-18-13-19-22(14-21(18)31-23(28)11-8-6-9-12-26)30-15-20(24(19)29)25-27-17(2)16-32-25;;/h13-16H,3-12,26H2,1-2H3;2*1H
• InChIKey: GPAKFGVNCQIZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl 6-aminohexanoate dihydrochloride
• IUPAC Traditional name: 6-hexyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl 6-aminohexanoate dihydrochloride

Database IDs

• PubChem SID: 164238133
• PubChem CID: 45156129

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3154948
• LogD (pH = 7.4): 2.7352755
• Log P: 5.3394833
• Molar Refractivity: 126.212 cm^3
• Polarizability: 49.108456 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Derivatives of Natural Compounds