1-hexadecanoyloxypropyl(trimethyl)azanium iodide

C22H46INO2 — CID 87633326

IUPAC1-hexadecanoyloxypropyl(trimethyl)azanium iodide
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)C.[I-]
InChIInChI=1S/C22H46NO2.HI/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)25-21(7-2)23(3,4)5;/h21H,6-20H2,1-5H3;1H/q+1;/p-1
InChIKeyBTXICBDXFXBOSG-UHFFFAOYSA-M
MW483.52 g/mol
LogP3.46
Rot. Bonds17

About 1-hexadecanoyloxypropyl(trimethyl)azanium iodide

1-hexadecanoyloxypropyl(trimethyl)azanium iodide (PubChem CID 87633326) has the molecular formula C22H46INO2 and a molecular weight of 483.52 g/mol. Its IUPAC name is 1-hexadecanoyloxypropyl(trimethyl)azanium iodide.

Molecular Properties

Compound Name1-hexadecanoyloxypropyl(trimethyl)azanium iodide
PubChem CID87633326
Molecular FormulaC22H46INO2
Molecular Weight483.52 g/mol
Exact Mass483.26
IUPAC Name1-hexadecanoyloxypropyl(trimethyl)azanium iodide
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)C.[I-]
InChIInChI=1S/C22H46NO2.HI/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)25-21(7-2)23(3,4)5;/h21H,6-20H2,1-5H3;1H/q+1;/p-1
InChIKeyBTXICBDXFXBOSG-UHFFFAOYSA-M
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.46
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

decyl-dimethyl-(1-tetradecanoyloxypropyl)azanium iodide
CID 87632984
dimethyl-propyl-(1-tetradecanoyloxypropyl)azanium
CID 87632538
butyl-dimethyl-(1-tetradecanoyloxypropyl)azanium
CID 87631957
trimethyl(1-tetradecanoyloxyethyl)azanium iodide
CID 88793400
1,3-di(octadec-9-enoyloxy)propyl-trimethylazanium
CID 90903951
1-hydroxypropyl tetradecanoate
CID 20514336
(1-decanoyloxy-2-oxopropyl) decanoate
CID 87879463
1-hydroxypropyl hexadecanoate
CID 20514368
1-hydroxypropyl icosanoate
CID 155673375
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
dihydroxymethyl nonanoate
CID 118275765

Frequently Asked Questions

What is the IUPAC name of 1-hexadecanoyloxypropyl(trimethyl)azanium iodide?
The IUPAC name of 1-hexadecanoyloxypropyl(trimethyl)azanium iodide (CID 87633326) is 1-hexadecanoyloxypropyl(trimethyl)azanium iodide.
What is the SMILES notation for 1-hexadecanoyloxypropyl(trimethyl)azanium iodide?
The canonical SMILES for 1-hexadecanoyloxypropyl(trimethyl)azanium iodide is CCCCCCCCCCCCCCCC(=O)OC(CC)[N+](C)(C)C.[I-].
What is the InChIKey of 1-hexadecanoyloxypropyl(trimethyl)azanium iodide?
The InChIKey is BTXICBDXFXBOSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46NO2.HI/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)25-21(7-2)23(3,4)5;/h21H,6-20H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1-hexadecanoyloxypropyl(trimethyl)azanium iodide?
1-hexadecanoyloxypropyl(trimethyl)azanium iodide has a molecular weight of 483.52 g/mol, XLogP of 3.46, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecanoyloxypropyl(trimethyl)azanium iodide is sourced from PubChem (CID 87633326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).