2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium

C31H64N2O4+2 — CID 10259092

IUPAC2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CCOC(=O)CCCCCC(=O)OCC[N+](C)(C)CCCCCCCC
InChIInChI=1S/C31H64N2O4/c1-7-9-11-13-15-20-24-32(3,4)26-28-36-30(34)22-18-17-19-23-31(35)37-29-27-33(5,6)25-21-16-14-12-10-8-2/h7-29H2,1-6H3/q+2
InChIKeyYYGBDABUCYNLJP-UHFFFAOYSA-N
MW528.86 g/mol
LogP6.90
Rot. Bonds26

About 2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium

2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium (PubChem CID 10259092) has the molecular formula C31H64N2O4+2 and a molecular weight of 528.86 g/mol. Its IUPAC name is 2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium.

Molecular Properties

Compound Name2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
PubChem CID10259092
Molecular FormulaC31H64N2O4+2
Molecular Weight528.86 g/mol
Exact Mass528.49
IUPAC Name2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CCOC(=O)CCCCCC(=O)OCC[N+](C)(C)CCCCCCCC
InChIInChI=1S/C31H64N2O4/c1-7-9-11-13-15-20-24-32(3,4)26-28-36-30(34)22-18-17-19-23-31(35)37-29-27-33(5,6)25-21-16-14-12-10-8-2/h7-29H2,1-6H3/q+2
InChIKeyYYGBDABUCYNLJP-UHFFFAOYSA-N
XLogP6.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.86
LogP ≤ 56.90
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'}

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Related Compounds

hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631
dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
CID 102448520
2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium
CID 11340545
2-decanoyloxyethyl-dimethyl-(nonoxymethyl)azanium
CID 11430502

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium?
The IUPAC name of 2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium (CID 10259092) is 2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium.
What is the SMILES notation for 2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium?
The canonical SMILES for 2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)CCOC(=O)CCCCCC(=O)OCC[N+](C)(C)CCCCCCCC.
What is the InChIKey of 2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium?
The InChIKey is YYGBDABUCYNLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64N2O4/c1-7-9-11-13-15-20-24-32(3,4)26-28-36-30(34)22-18-17-19-23-31(35)37-29-27-33(5,6)25-21-16-14-12-10-8-2/h7-29H2,1-6H3/q+2.
What are the key properties of 2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium?
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium has a molecular weight of 528.86 g/mol, XLogP of 6.90, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium is sourced from PubChem (CID 10259092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).