(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium

C32H66N2O5+2 — CID 5237040

IUPAC(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
SMILESCCCCCCCCCCOC(=O)C[N+](C)(C)CCOCC[N+](C)(C)CC(=O)OCCCCCCCCCC
InChIInChI=1S/C32H66N2O5/c1-7-9-11-13-15-17-19-21-25-38-31(35)29-33(3,4)23-27-37-28-24-34(5,6)30-32(36)39-26-22-20-18-16-14-12-10-8-2/h7-30H2,1-6H3/q+2
InChIKeyGSRISTCZRRLNLT-UHFFFAOYSA-N
MW558.89 g/mol
LogP6.52
Rot. Bonds28

About (2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium

(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium (PubChem CID 5237040) has the molecular formula C32H66N2O5+2 and a molecular weight of 558.89 g/mol. Its IUPAC name is (2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Name(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
PubChem CID5237040
Molecular FormulaC32H66N2O5+2
Molecular Weight558.89 g/mol
Exact Mass558.50
IUPAC Name(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
SMILESCCCCCCCCCCOC(=O)C[N+](C)(C)CCOCC[N+](C)(C)CC(=O)OCCCCCCCCCC
InChIInChI=1S/C32H66N2O5/c1-7-9-11-13-15-17-19-21-25-38-31(35)29-33(3,4)23-27-37-28-24-34(5,6)30-32(36)39-26-22-20-18-16-14-12-10-8-2/h7-30H2,1-6H3/q+2
InChIKeyGSRISTCZRRLNLT-UHFFFAOYSA-N
XLogP6.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-decoxy-2-oxoethyl)-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
CID 175686184
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride
CID 156594939
[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethyl-(3-sulfopropyl)azanium
CID 177466238
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
CID 177398326
(2-dodecoxy-2-oxoethyl)-[[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]methylsulfanylmethyl]-dimethylazanium dichloride
CID 156699850
(2-decoxy-2-oxoethyl)-dimethyl-propan-2-ylazanium
CID 144771316
3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
CID 177466237
tributyl-(2-dodecoxy-2-oxoethyl)azanium
CID 3654865
(2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 100914638
(2-decoxy-2-oxoethyl)-triethylazanium
CID 3090772
(2-dodecoxy-2-oxoethyl)-tris(2-hydroxyethyl)azanium
CID 100972951

Frequently Asked Questions

What is the IUPAC name of (2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium?
The IUPAC name of (2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium (CID 5237040) is (2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium.
What is the SMILES notation for (2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium?
The canonical SMILES for (2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium is CCCCCCCCCCOC(=O)C[N+](C)(C)CCOCC[N+](C)(C)CC(=O)OCCCCCCCCCC.
What is the InChIKey of (2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium?
The InChIKey is GSRISTCZRRLNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66N2O5/c1-7-9-11-13-15-17-19-21-25-38-31(35)29-33(3,4)23-27-37-28-24-34(5,6)30-32(36)39-26-22-20-18-16-14-12-10-8-2/h7-30H2,1-6H3/q+2.
What are the key properties of (2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium?
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium has a molecular weight of 558.89 g/mol, XLogP of 6.52, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 5237040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).