{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|{2-[(2-...

General Information

Structure

Molecular Formula

C₃₇H₇₀Cl₂N₂O₇

Molecular Mass

725.8669

Exact Mass

724.45600795

Charge

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

Canonic 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-]

Isomeric 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-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-2.964559

LogD (pH = 7.4)

-2.964559

Log P

-2.964559

Molar Refractivity

205.6608

Polarizability

73.229416

Polar Surface Area

80.29

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

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

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

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

Names and Identifiers

Registration numbers

MDL Number

MFCD00526266

PubChem SID

162069184

PubChem CID

2778053

Registration numbers

Properties

No Data Available

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