(2-{[3-({2-[dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azaniumyl]ethoxy}methyl)oxetan-3-yl]methoxy}ethyl)dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azanium dichloride

• ChemBase ID: 82065
• Molecular Formular: C37H70Cl2N2O7
• Molecular Mass: 725.8669
• Monoisotopic Mass: 724.45600795
• SMILES: O(C1C(CCC(C1)C)C(C)C)C(=O)C[N+](CCOCC1(COC1)COCC[N+](CC(=O)OC1C(CCC(C1)C)C(C)C)(C)C)(C)C.[Cl-].[Cl-]
• Canonical SMILES: CC1CCC(C(C1)OC(=O)C[N+](CCOCC1(COCC[N+](CC(=O)OC2CC(C)CCC2C(C)C)(C)C)COC1)(C)C)C(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C37H70N2O7.2ClH/c1-27(2)31-13-11-29(5)19-33(31)45-35(40)21-38(7,8)15-17-42-23-37(25-44-26-37)24-43-18-16-39(9,10)22-36(41)46-34-20-30(6)12-14-32(34)28(3)4;;/h27-34H,11-26H2,1-10H3;2*1H/q+2;;/p-2
• InChIKey: ASNBNDTVOCXAST-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-({2-[dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azaniumyl]ethoxy}methyl)oxetan-3-yl]methoxy}ethyl)dimethyl(2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)azanium dichloride
• IUPAC Traditional name: {2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}({2-[(3-{[2-({2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}dimethylaminio)ethoxy]methyl}oxetan-3-yl)methoxy]ethyl})dimethylazanium dichloride
• Synonyms: {2-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}{2-[(3-{[2-(1-{2-[(2-is opropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}-1,1-dimethylammonio)ethoxy]meth yl}oxetan-3-yl)methoxy]ethyl}dimethyla

Database IDs

• MDL Number: MFCD00526266
• PubChem SID: 162069184
• PubChem CID: 2778053

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.964559
• LogD (pH = 7.4): -2.964559
• Log P: -2.964559
• Molar Refractivity: 205.6608 cm^3
• Polarizability: 73.229416 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false