hexadecyl(trimethyl)azanium;propane

C22H50N+ — CID 174976794

IUPAChexadecyl(trimethyl)azanium;propane
SMILESCCC.CCCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C19H42N.C3H8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-3-2/h5-19H2,1-4H3;3H2,1-2H3/q+1;
InChIKeyLQIOTCKVIYOSNB-UHFFFAOYSA-N
MW328.65 g/mol
LogP7.59
Rot. Bonds15

About hexadecyl(trimethyl)azanium;propane

hexadecyl(trimethyl)azanium;propane (PubChem CID 174976794) has the molecular formula C22H50N+ and a molecular weight of 328.65 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;propane.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;propane
PubChem CID174976794
Molecular FormulaC22H50N+
Molecular Weight328.65 g/mol
Exact Mass328.39
IUPAC Namehexadecyl(trimethyl)azanium;propane
SMILESCCC.CCCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C19H42N.C3H8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-3-2/h5-19H2,1-4H3;3H2,1-2H3/q+1;
InChIKeyLQIOTCKVIYOSNB-UHFFFAOYSA-N
XLogP7.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.65
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
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;trihydroiodide
CID 173462414
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
hexadecyl(trimethyl)azanium;pentane
CID 88632399
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
dopentacontyl(trimethyl)azanium chloride
CID 118223354

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;propane?
The IUPAC name of hexadecyl(trimethyl)azanium;propane (CID 174976794) is hexadecyl(trimethyl)azanium;propane.
What is the SMILES notation for hexadecyl(trimethyl)azanium;propane?
The canonical SMILES for hexadecyl(trimethyl)azanium;propane is CCC.CCCCCCCCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of hexadecyl(trimethyl)azanium;propane?
The InChIKey is LQIOTCKVIYOSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N.C3H8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-3-2/h5-19H2,1-4H3;3H2,1-2H3/q+1;.
What are the key properties of hexadecyl(trimethyl)azanium;propane?
hexadecyl(trimethyl)azanium;propane has a molecular weight of 328.65 g/mol, XLogP of 7.59, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;propane is sourced from PubChem (CID 174976794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).