hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium

C25H52NO2+ — CID 87632186

IUPAChexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)CCCCCC
InChIInChI=1S/C25H52NO2/c1-5-7-9-11-12-13-14-15-16-17-18-21-25(27)28-24-20-23-26(3,4)22-19-10-8-6-2/h5-24H2,1-4H3/q+1
InChIKeyKKQFZGJLTOBCBM-UHFFFAOYSA-N
MW398.70 g/mol
LogP7.28
Rot. Bonds21

About hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium

hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium (PubChem CID 87632186) has the molecular formula C25H52NO2+ and a molecular weight of 398.70 g/mol. Its IUPAC name is hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium.

Molecular Properties

Compound Namehexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
PubChem CID87632186
Molecular FormulaC25H52NO2+
Molecular Weight398.70 g/mol
Exact Mass398.40
IUPAC Namehexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
SMILESCCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)CCCCCC
InChIInChI=1S/C25H52NO2/c1-5-7-9-11-12-13-14-15-16-17-18-21-25(27)28-24-20-23-26(3,4)22-19-10-8-6-2/h5-24H2,1-4H3/q+1
InChIKeyKKQFZGJLTOBCBM-UHFFFAOYSA-N
XLogP7.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
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
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631
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
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide
CID 161256770
ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium
CID 158201055
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820

Frequently Asked Questions

What is the IUPAC name of hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium?
The IUPAC name of hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium (CID 87632186) is hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium.
What is the SMILES notation for hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium?
The canonical SMILES for hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium is CCCCCCCCCCCCCC(=O)OCCC[N+](C)(C)CCCCCC.
What is the InChIKey of hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium?
The InChIKey is KKQFZGJLTOBCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52NO2/c1-5-7-9-11-12-13-14-15-16-17-18-21-25(27)28-24-20-23-26(3,4)22-19-10-8-6-2/h5-24H2,1-4H3/q+1.
What are the key properties of hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium?
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium has a molecular weight of 398.70 g/mol, XLogP of 7.28, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium is sourced from PubChem (CID 87632186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).