[2-(decyloxy)-2-oxoethyl][2-({3-[(2-{[2-(decyloxy)-2-oxoethyl]dimethylaminio}ethoxy)methyl]oxetan-3-yl}methoxy)ethyl]dimethylazanium dichloride|[2-(decyloxy)-2-oxoethyl][2-({3-[(2-{[2-(decyloxy)-2-o...

General Information

Structure

Molecular Formula

C₃₇H₇₄Cl₂N₂O₇

Molecular Mass

729.89866

Exact Mass

728.48730808

Charge

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

Canonic Smiles

CCCCCCCCCCOC(=O)C[N+](CCOCC1(COCC[N+](CC(=O)OCCCCCCCCCC)(C)C)COC1)(C)C.[Cl-].[Cl-]

Isomeric Smiles

[N+](CCOCC1(COC1)COCC[N+](CC(=O)OCCCCCCCCCC)(C)C)(CC(=O)OCCCCCCCCCC)(C)C.[Cl-].[Cl-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-1.3476374

LogD (pH = 7.4)

-1.3476374

Log P

-1.3476374

Molar Refractivity

210.252

Polarizability

74.681274

Polar Surface Area

80.29

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

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

IUPAC name

[2-(decyloxy)-2-oxoethyl][2-({3-[(2-{[2-(decyloxy)-2-oxoethyl]dimethylazaniumyl}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

Names and Identifiers

Registration numbers

MDL Number

MFCD00526265

PubChem CID

2778051

PubChem SID

162069183

Registration numbers

Properties

No Data Available

Click here to submit data