dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride

C40H74Cl2N2O4 — CID 175685978

IUPACdodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)OCc1ccc(COC(=O)C[N+](C)(C)CCCCCCCCCCCC)cc1.[Cl-].[Cl-]
InChIInChI=1S/C40H74N2O4.2ClH/c1-7-9-11-13-15-17-19-21-23-25-31-41(3,4)33-39(43)45-35-37-27-29-38(30-28-37)36-46-40(44)34-42(5,6)32-26-24-22-20-18-16-14-12-10-8-2;;/h27-30H,7-26,31-36H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyUOWRSABXUKITKD-UHFFFAOYSA-L
MW717.95 g/mol
LogP3.78
Rot. Bonds30

About dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride

dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride (PubChem CID 175685978) has the molecular formula C40H74Cl2N2O4 and a molecular weight of 717.95 g/mol. Its IUPAC name is dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride.

Molecular Properties

Compound Namedodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride
PubChem CID175685978
Molecular FormulaC40H74Cl2N2O4
Molecular Weight717.95 g/mol
Exact Mass716.50
IUPAC Namedodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)OCc1ccc(COC(=O)C[N+](C)(C)CCCCCCCCCCCC)cc1.[Cl-].[Cl-]
InChIInChI=1S/C40H74N2O4.2ClH/c1-7-9-11-13-15-17-19-21-23-25-31-41(3,4)33-39(43)45-35-37-27-29-38(30-28-37)36-46-40(44)34-42(5,6)32-26-24-22-20-18-16-14-12-10-8-2;;/h27-30H,7-26,31-36H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyUOWRSABXUKITKD-UHFFFAOYSA-L
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.95
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride with MolForge

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Related Compounds

(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214
dodecyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 12573210
[2-[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2-[[3-[2-[dimethyl(octyl)azaniumyl]acetyl]oxy-2,2-bis[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]methyl]-2-[[2-[dimethyl(octyl)azaniumyl]acetyl]oxymethyl]propoxy]-2-oxoethyl]-dimethyl-octylazanium
CID 10558535
(4-propylphenyl)methyl decanoate
CID 23119708
acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 173275100
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride
CID 156594939
2-[2-(4-chlorophenyl)acetyl]oxyethyl-dimethyl-octylazanium
CID 67875919
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
benzyl heptadecanoate
CID 522569
carboxymethyl-docosyl-dimethylazanium
CID 21149404

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride?
The IUPAC name of dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride (CID 175685978) is dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride.
What is the SMILES notation for dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride?
The canonical SMILES for dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride is CCCCCCCCCCCC[N+](C)(C)CC(=O)OCc1ccc(COC(=O)C[N+](C)(C)CCCCCCCCCCCC)cc1.[Cl-].[Cl-].
What is the InChIKey of dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride?
The InChIKey is UOWRSABXUKITKD-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H74N2O4.2ClH/c1-7-9-11-13-15-17-19-21-23-25-31-41(3,4)33-39(43)45-35-37-27-29-38(30-28-37)36-46-40(44)34-42(5,6)32-26-24-22-20-18-16-14-12-10-8-2;;/h27-30H,7-26,31-36H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride?
dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride has a molecular weight of 717.95 g/mol, XLogP of 3.78, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride is sourced from PubChem (CID 175685978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).