hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium

C49H100N2O4+2 — CID 11766379

IUPAChexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C49H100N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-34-38-42-50(3,4)44-46-54-48(52)40-36-32-31-33-37-41-49(53)55-47-45-51(5,6)43-39-35-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-47H2,1-6H3/q+2
InChIKeyIWNQZWDKSXCBHI-UHFFFAOYSA-N
MW781.35 g/mol
LogP13.92
Rot. Bonds44

About hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium

hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium (PubChem CID 11766379) has the molecular formula C49H100N2O4+2 and a molecular weight of 781.35 g/mol. Its IUPAC name is hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium.

Molecular Properties

Compound Namehexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
PubChem CID11766379
Molecular FormulaC49H100N2O4+2
Molecular Weight781.35 g/mol
Exact Mass780.77
IUPAC Namehexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C49H100N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-34-38-42-50(3,4)44-46-54-48(52)40-36-32-31-33-37-41-49(53)55-47-45-51(5,6)43-39-35-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-47H2,1-6H3/q+2
InChIKeyIWNQZWDKSXCBHI-UHFFFAOYSA-N
XLogP13.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.35
LogP ≤ 513.92
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

2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
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 hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium?
The IUPAC name of hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium (CID 11766379) is hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium.
What is the SMILES notation for hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium?
The canonical SMILES for hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium?
The InChIKey is IWNQZWDKSXCBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H100N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-34-38-42-50(3,4)44-46-54-48(52)40-36-32-31-33-37-41-49(53)55-47-45-51(5,6)43-39-35-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-47H2,1-6H3/q+2.
What are the key properties of hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium?
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium has a molecular weight of 781.35 g/mol, XLogP of 13.92, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 11766379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).