3-hexadecoxypropyl(trimethyl)azanium bromide

C22H48BrNO — CID 14654667

IUPAC3-hexadecoxypropyl(trimethyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCOCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C22H48NO.BrH/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;1H/q+1;/p-1
InChIKeyFPNREKHNQGILJF-UHFFFAOYSA-M
MW422.54 g/mol
LogP3.58
Rot. Bonds19

About 3-hexadecoxypropyl(trimethyl)azanium bromide

3-hexadecoxypropyl(trimethyl)azanium bromide (PubChem CID 14654667) has the molecular formula C22H48BrNO and a molecular weight of 422.54 g/mol. Its IUPAC name is 3-hexadecoxypropyl(trimethyl)azanium bromide.

Molecular Properties

Compound Name3-hexadecoxypropyl(trimethyl)azanium bromide
PubChem CID14654667
Molecular FormulaC22H48BrNO
Molecular Weight422.54 g/mol
Exact Mass421.29
IUPAC Name3-hexadecoxypropyl(trimethyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCOCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C22H48NO.BrH/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;1H/q+1;/p-1
InChIKeyFPNREKHNQGILJF-UHFFFAOYSA-M
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.58
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 bromide?
The IUPAC name of 3-hexadecoxypropyl(trimethyl)azanium bromide (CID 14654667) is 3-hexadecoxypropyl(trimethyl)azanium bromide.
What is the SMILES notation for 3-hexadecoxypropyl(trimethyl)azanium bromide?
The canonical SMILES for 3-hexadecoxypropyl(trimethyl)azanium bromide is CCCCCCCCCCCCCCCCOCCC[N+](C)(C)C.[Br-].
What is the InChIKey of 3-hexadecoxypropyl(trimethyl)azanium bromide?
The InChIKey is FPNREKHNQGILJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48NO.BrH/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;1H/q+1;/p-1.
What are the key properties of 3-hexadecoxypropyl(trimethyl)azanium bromide?
3-hexadecoxypropyl(trimethyl)azanium bromide has a molecular weight of 422.54 g/mol, XLogP of 3.58, 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 bromide is sourced from PubChem (CID 14654667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).