hexadecyl(trihexyl)azanium

C34H72N+ — CID 19021069

IUPAChexadecyl(trihexyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C34H72N/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-30-34-35(31-27-14-10-6-2,32-28-15-11-7-3)33-29-16-12-8-4/h5-34H2,1-4H3/q+1
InChIKeyNGSJXIKNXLTUDE-UHFFFAOYSA-N
MW494.96 g/mol
LogP12.03
Rot. Bonds30

About hexadecyl(trihexyl)azanium

hexadecyl(trihexyl)azanium (PubChem CID 19021069) has the molecular formula C34H72N+ and a molecular weight of 494.96 g/mol. Its IUPAC name is hexadecyl(trihexyl)azanium.

Molecular Properties

Compound Namehexadecyl(trihexyl)azanium
PubChem CID19021069
Molecular FormulaC34H72N+
Molecular Weight494.96 g/mol
Exact Mass494.57
IUPAC Namehexadecyl(trihexyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C34H72N/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-30-34-35(31-27-14-10-6-2,32-28-15-11-7-3)33-29-16-12-8-4/h5-34H2,1-4H3/q+1
InChIKeyNGSJXIKNXLTUDE-UHFFFAOYSA-N
XLogP12.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 512.03
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

octyl-tri(pentadecyl)azanium
CID 87809127
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
decyl-tri(undecyl)azanium
CID 87810629
octadecyl-tri(undecyl)azanium
CID 87811974
heptyl-tri(undecyl)azanium
CID 87808112
tridodecyl(pentadecyl)azanium
CID 87808406
tetradecyl-tri(tridecyl)azanium
CID 87805804
heptyl(tripentyl)azanium
CID 87447622
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trihexyl)azanium?
The IUPAC name of hexadecyl(trihexyl)azanium (CID 19021069) is hexadecyl(trihexyl)azanium.
What is the SMILES notation for hexadecyl(trihexyl)azanium?
The canonical SMILES for hexadecyl(trihexyl)azanium is CCCCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of hexadecyl(trihexyl)azanium?
The InChIKey is NGSJXIKNXLTUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H72N/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-30-34-35(31-27-14-10-6-2,32-28-15-11-7-3)33-29-16-12-8-4/h5-34H2,1-4H3/q+1.
What are the key properties of hexadecyl(trihexyl)azanium?
hexadecyl(trihexyl)azanium has a molecular weight of 494.96 g/mol, XLogP of 12.03, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trihexyl)azanium is sourced from PubChem (CID 19021069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).