hexadecyl(trimethyl)azanium;trihydroiodide

C19H45I3N+ — CID 173462414

IUPAChexadecyl(trimethyl)azanium;trihydroiodide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.I.I.I
InChIInChI=1S/C19H42N.3HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;;/h5-19H2,1-4H3;3*1H/q+1;;;
InChIKeyJIFFQHJDFAWLDD-UHFFFAOYSA-N
MW668.29 g/mol
LogP8.03
Rot. Bonds15

About hexadecyl(trimethyl)azanium;trihydroiodide

hexadecyl(trimethyl)azanium;trihydroiodide (PubChem CID 173462414) has the molecular formula C19H45I3N+ and a molecular weight of 668.29 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;trihydroiodide.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;trihydroiodide
PubChem CID173462414
Molecular FormulaC19H45I3N+
Molecular Weight668.29 g/mol
Exact Mass668.07
IUPAC Namehexadecyl(trimethyl)azanium;trihydroiodide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.I.I.I
InChIInChI=1S/C19H42N.3HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;;/h5-19H2,1-4H3;3*1H/q+1;;;
InChIKeyJIFFQHJDFAWLDD-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.29
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

azane;hexadecyl(trimethyl)azanium;hydroiodide
CID 174390577
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(nonatetracontyl)azanium
CID 118223275
trimethyl(octyl)azanium;trihydrobromide
CID 173358284
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
trimethyl(pentacontyl)azanium bromide
CID 118223247
hexadecyl(trimethyl)azanium;propane
CID 174976794
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
hexadecyl(trimethyl)azanium;pentane
CID 88632399
icosyl(trimethyl)azanium hydroxide
CID 21324498
dopentacontyl(trimethyl)azanium chloride
CID 118223354

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;trihydroiodide?
The IUPAC name of hexadecyl(trimethyl)azanium;trihydroiodide (CID 173462414) is hexadecyl(trimethyl)azanium;trihydroiodide.
What is the SMILES notation for hexadecyl(trimethyl)azanium;trihydroiodide?
The canonical SMILES for hexadecyl(trimethyl)azanium;trihydroiodide is CCCCCCCCCCCCCCCC[N+](C)(C)C.I.I.I.
What is the InChIKey of hexadecyl(trimethyl)azanium;trihydroiodide?
The InChIKey is JIFFQHJDFAWLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N.3HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;;/h5-19H2,1-4H3;3*1H/q+1;;;.
What are the key properties of hexadecyl(trimethyl)azanium;trihydroiodide?
hexadecyl(trimethyl)azanium;trihydroiodide has a molecular weight of 668.29 g/mol, XLogP of 8.03, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;trihydroiodide is sourced from PubChem (CID 173462414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).