trihexyl(nonyl)azanium

C27H58N+ — CID 87777679

IUPACtrihexyl(nonyl)azanium
SMILESCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C27H58N/c1-5-9-13-17-18-19-23-27-28(24-20-14-10-6-2,25-21-15-11-7-3)26-22-16-12-8-4/h5-27H2,1-4H3/q+1
InChIKeyIVGGHPCZXSCTRW-UHFFFAOYSA-N
MW396.77 g/mol
LogP9.29
Rot. Bonds23

About trihexyl(nonyl)azanium

trihexyl(nonyl)azanium (PubChem CID 87777679) has the molecular formula C27H58N+ and a molecular weight of 396.77 g/mol. Its IUPAC name is trihexyl(nonyl)azanium.

Molecular Properties

Compound Nametrihexyl(nonyl)azanium
PubChem CID87777679
Molecular FormulaC27H58N+
Molecular Weight396.77 g/mol
Exact Mass396.46
IUPAC Nametrihexyl(nonyl)azanium
SMILESCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C27H58N/c1-5-9-13-17-18-19-23-27-28(24-20-14-10-6-2,25-21-15-11-7-3)26-22-16-12-8-4/h5-27H2,1-4H3/q+1
InChIKeyIVGGHPCZXSCTRW-UHFFFAOYSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.77
LogP ≤ 59.29
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
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
hexadecyl(trihexyl)azanium
CID 19021069
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 trihexyl(nonyl)azanium?
The IUPAC name of trihexyl(nonyl)azanium (CID 87777679) is trihexyl(nonyl)azanium.
What is the SMILES notation for trihexyl(nonyl)azanium?
The canonical SMILES for trihexyl(nonyl)azanium is CCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of trihexyl(nonyl)azanium?
The InChIKey is IVGGHPCZXSCTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N/c1-5-9-13-17-18-19-23-27-28(24-20-14-10-6-2,25-21-15-11-7-3)26-22-16-12-8-4/h5-27H2,1-4H3/q+1.
What are the key properties of trihexyl(nonyl)azanium?
trihexyl(nonyl)azanium has a molecular weight of 396.77 g/mol, XLogP of 9.29, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl(nonyl)azanium is sourced from PubChem (CID 87777679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).