[2-(decyloxy)-2-oxoethyl][2-({3-[(2-{[2-(decyloxy)-2-oxoethyl]dimethylazaniumyl}ethoxy)methyl]oxetan-3-yl}methoxy)ethyl]dimethylazanium dichloride

• ChemBase ID: 82064
• Molecular Formular: C37H74Cl2N2O7
• Molecular Mass: 729.89866
• Monoisotopic Mass: 728.48730808
• SMILES: [N+](CCOCC1(COC1)COCC[N+](CC(=O)OCCCCCCCCCC)(C)C)(CC(=O)OCCCCCCCCCC)(C)C.[Cl-].[Cl-]
• Canonical SMILES: CCCCCCCCCCOC(=O)C[N+](CCOCC1(COCC[N+](CC(=O)OCCCCCCCCCC)(C)C)COC1)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C37H74N2O7.2ClH/c1-7-9-11-13-15-17-19-21-25-45-35(40)29-38(3,4)23-27-42-31-37(33-44-34-37)32-43-28-24-39(5,6)30-36(41)46-26-22-20-18-16-14-12-10-8-2;;/h7-34H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: WQDQIUVXBGJGHA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(decyloxy)-2-oxoethyl][2-({3-[(2-{[2-(decyloxy)-2-oxoethyl]dimethylazaniumyl}ethoxy)methyl]oxetan-3-yl}methoxy)ethyl]dimethylazanium dichloride
• IUPAC Traditional name: [2-(decyloxy)-2-oxoethyl][2-({3-[(2-{[2-(decyloxy)-2-oxoethyl]dimethylaminio}ethoxy)methyl]oxetan-3-yl}methoxy)ethyl]dimethylazanium dichloride
• Synonyms: [2-(decyloxy)-2-oxoethyl][2-({3-[(2-{1-[2-(decyloxy)-2-oxoethyl]-1,1-dimeth ylammonio}ethoxy)methyl]oxetan-3-yl}methoxy)ethyl]dimethylammonium dichlori de

Database IDs

• MDL Number: MFCD00526265
• PubChem SID: 162069183
• PubChem CID: 2778051

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3476374
• LogD (pH = 7.4): -1.3476374
• Log P: -1.3476374
• Molar Refractivity: 210.252 cm^3
• Polarizability: 74.681274 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false