3-hexadecoxypropyl(trimethyl)azanium

C22H48NO+ — CID 14654668

IUPAC3-hexadecoxypropyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCOCCC[N+](C)(C)C
InChIInChI=1S/C22H48NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-22-19-20-23(2,3)4/h5-22H2,1-4H3/q+1
InChIKeyQKTZVJSRVGCXCJ-UHFFFAOYSA-N
MW342.63 g/mol
LogP6.58
Rot. Bonds19

About 3-hexadecoxypropyl(trimethyl)azanium

3-hexadecoxypropyl(trimethyl)azanium (PubChem CID 14654668) has the molecular formula C22H48NO+ and a molecular weight of 342.63 g/mol. Its IUPAC name is 3-hexadecoxypropyl(trimethyl)azanium.

Molecular Properties

Compound Name3-hexadecoxypropyl(trimethyl)azanium
PubChem CID14654668
Molecular FormulaC22H48NO+
Molecular Weight342.63 g/mol
Exact Mass342.37
IUPAC Name3-hexadecoxypropyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCOCCC[N+](C)(C)C
InChIInChI=1S/C22H48NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-22-19-20-23(2,3)4/h5-22H2,1-4H3/q+1
InChIKeyQKTZVJSRVGCXCJ-UHFFFAOYSA-N
XLogP6.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.63
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxypropyl(trimethyl)azanium?
The IUPAC name of 3-hexadecoxypropyl(trimethyl)azanium (CID 14654668) is 3-hexadecoxypropyl(trimethyl)azanium.
What is the SMILES notation for 3-hexadecoxypropyl(trimethyl)azanium?
The canonical SMILES for 3-hexadecoxypropyl(trimethyl)azanium is CCCCCCCCCCCCCCCCOCCC[N+](C)(C)C.
What is the InChIKey of 3-hexadecoxypropyl(trimethyl)azanium?
The InChIKey is QKTZVJSRVGCXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-22-19-20-23(2,3)4/h5-22H2,1-4H3/q+1.
What are the key properties of 3-hexadecoxypropyl(trimethyl)azanium?
3-hexadecoxypropyl(trimethyl)azanium has a molecular weight of 342.63 g/mol, XLogP of 6.58, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecoxypropyl(trimethyl)azanium is sourced from PubChem (CID 14654668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).