2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium

C28H58N2O6+2 — CID 3083818

IUPAC2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium
SMILESCCCOC(=O)C[N+](C)(C)CCOCCCCCCCCCCOCC[N+](C)(C)CC(=O)OCCC
InChIInChI=1S/C28H58N2O6/c1-7-19-35-27(31)25-29(3,4)17-23-33-21-15-13-11-9-10-12-14-16-22-34-24-18-30(5,6)26-28(32)36-20-8-2/h7-26H2,1-6H3/q+2
InChIKeyOKWOHDNJBYOHNZ-UHFFFAOYSA-N
MW518.78 g/mol
LogP4.20
Rot. Bonds25

About 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium

2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium (PubChem CID 3083818) has the molecular formula C28H58N2O6+2 and a molecular weight of 518.78 g/mol. Its IUPAC name is 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium.

Molecular Properties

Compound Name2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium
PubChem CID3083818
Molecular FormulaC28H58N2O6+2
Molecular Weight518.78 g/mol
Exact Mass518.43
IUPAC Name2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium
SMILESCCCOC(=O)C[N+](C)(C)CCOCCCCCCCCCCOCC[N+](C)(C)CC(=O)OCCC
InChIInChI=1S/C28H58N2O6/c1-7-19-35-27(31)25-29(3,4)17-23-33-21-15-13-11-9-10-12-14-16-22-34-24-18-30(5,6)26-28(32)36-20-8-2/h7-26H2,1-6H3/q+2
InChIKeyOKWOHDNJBYOHNZ-UHFFFAOYSA-N
XLogP4.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.78
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium with MolForge

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Related Compounds

Ethonium
CID 30869
Ethanaminium, 2-(dodecyloxy)-N,N,N-trimethyl-2-oxo-, chloride (1:1)
CID 3036596
Dodeconium
CID 19670
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, didecyl ester
CID 29016
Ammonium, ethylenebis((carboxymethyl)dimethyl-, dichloride, didodecyl ester
CID 30871
1,2-Ethanediaminium, N1-[2-[dimethyl[2-(octadecyloxy)-2-oxoethyl]ammonio]ethyl]-N1,N2,N2-trimethyl-N1,N2-bis[2-(octadecyloxy)-2-oxoethyl]-, chloride (1:3)
CID 168829
Prodeconium Bromide
CID 3083817
(2-Hexoxy-2-oxoethyl)-[2-[(2-hexoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
CID 13785904
(2-Heptoxy-2-oxoethyl)-[2-[(2-heptoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
CID 13785906
2-[Dimethyl-(2-octoxy-2-oxoethyl)azaniumyl]ethyl-dimethyl-(2-octoxy-2-oxoethyl)azanium dibromide
CID 13785908
2-[Dimethyl-(2-nonoxy-2-oxoethyl)azaniumyl]ethyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium dibromide
CID 13785915
(2-Decoxy-2-oxoethyl)-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
CID 13785916

Frequently Asked Questions

What is the IUPAC name of 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium?
The IUPAC name of 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium (CID 3083818) is 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium.
What is the SMILES notation for 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium?
The canonical SMILES for 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium is CCCOC(=O)C[N+](C)(C)CCOCCCCCCCCCCOCC[N+](C)(C)CC(=O)OCCC.
What is the InChIKey of 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium?
The InChIKey is OKWOHDNJBYOHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2O6/c1-7-19-35-27(31)25-29(3,4)17-23-33-21-15-13-11-9-10-12-14-16-22-34-24-18-30(5,6)26-28(32)36-20-8-2/h7-26H2,1-6H3/q+2.
What are the key properties of 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium?
2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium has a molecular weight of 518.78 g/mol, XLogP of 4.20, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[2-[dimethyl-(2-oxo-2-propoxyethyl)azaniumyl]ethoxy]decoxy]ethyl-dimethyl-(2-oxo-2-propoxyethyl)azanium is sourced from PubChem (CID 3083818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).