1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium

C27H59N2O+ — CID 174444651

IUPAC1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCN(CCCCC)OC(CC)[N+](C)(C)C
InChIInChI=1S/C27H59N2O/c1-7-10-12-13-14-15-16-17-18-19-20-21-22-24-26-28(25-23-11-8-2)30-27(9-3)29(4,5)6/h27H,7-26H2,1-6H3/q+1
InChIKeyJUSMBFXQKRITQF-UHFFFAOYSA-N
MW427.78 g/mol
LogP8.33
Rot. Bonds23

About 1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium

1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium (PubChem CID 174444651) has the molecular formula C27H59N2O+ and a molecular weight of 427.78 g/mol. Its IUPAC name is 1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium
PubChem CID174444651
Molecular FormulaC27H59N2O+
Molecular Weight427.78 g/mol
Exact Mass427.46
IUPAC Name1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCN(CCCCC)OC(CC)[N+](C)(C)C
InChIInChI=1S/C27H59N2O/c1-7-10-12-13-14-15-16-17-18-19-20-21-22-24-26-28(25-23-11-8-2)30-27(9-3)29(4,5)6/h27H,7-26H2,1-6H3/q+1
InChIKeyJUSMBFXQKRITQF-UHFFFAOYSA-N
XLogP8.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.78
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(dimethylaminooxy)propyl-trimethylazanium;chloride;hydrochloride
CID 174585698
N-dodecyl-N-ethoxydodecan-1-amine
CID 152741413
1-hexadecanoyloxypropyl(trimethyl)azanium iodide
CID 87633326
1-[di(nonadecyl)amino]propan-1-ol
CID 87359207
N-butyl-N-ethoxydodecan-1-amine
CID 150955384
N-octadecyl-N-propoxyoctadecan-1-amine
CID 22019862
dimethyl-bis(1-octadecoxypropyl)azanium
CID 146225561
1-[dodecyl(methyl)amino]ethyl-trimethylazanium
CID 141440762
1-[dodecyl(propyl)amino]butyl-trimethylazanium bromide
CID 141374544
1-hexadecoxybutyl(trimethyl)azanium
CID 175044547
1-(dioctadecylamino)propan-1-ol;hydrochloride
CID 173142418
octane;tetramethylazanium
CID 174525343

Frequently Asked Questions

What is the IUPAC name of 1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium?
The IUPAC name of 1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium (CID 174444651) is 1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium.
What is the SMILES notation for 1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium?
The canonical SMILES for 1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium is CCCCCCCCCCCCCCCCN(CCCCC)OC(CC)[N+](C)(C)C.
What is the InChIKey of 1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium?
The InChIKey is JUSMBFXQKRITQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H59N2O/c1-7-10-12-13-14-15-16-17-18-19-20-21-22-24-26-28(25-23-11-8-2)30-27(9-3)29(4,5)6/h27H,7-26H2,1-6H3/q+1.
What are the key properties of 1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium?
1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium has a molecular weight of 427.78 g/mol, XLogP of 8.33, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hexadecyl(pentyl)amino]oxypropyl-trimethylazanium is sourced from PubChem (CID 174444651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).