heptadecyl-tri(tetradecyl)azanium

C59H122N+ — CID 87809413

IUPACheptadecyl-tri(tetradecyl)azanium
SMILESCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C59H122N/c1-5-9-13-17-21-25-29-33-34-35-39-43-47-51-55-59-60(56-52-48-44-40-36-30-26-22-18-14-10-6-2,57-53-49-45-41-37-31-27-23-19-15-11-7-3)58-54-50-46-42-38-32-28-24-20-16-12-8-4/h5-59H2,1-4H3/q+1
InChIKeyHOEKLPHDRZHOIN-UHFFFAOYSA-N
MW845.63 g/mol
LogP21.78
Rot. Bonds55

About heptadecyl-tri(tetradecyl)azanium

heptadecyl-tri(tetradecyl)azanium (PubChem CID 87809413) has the molecular formula C59H122N+ and a molecular weight of 845.63 g/mol. Its IUPAC name is heptadecyl-tri(tetradecyl)azanium.

Molecular Properties

Compound Nameheptadecyl-tri(tetradecyl)azanium
PubChem CID87809413
Molecular FormulaC59H122N+
Molecular Weight845.63 g/mol
Exact Mass844.96
IUPAC Nameheptadecyl-tri(tetradecyl)azanium
SMILESCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C59H122N/c1-5-9-13-17-21-25-29-33-34-35-39-43-47-51-55-59-60(56-52-48-44-40-36-30-26-22-18-14-10-6-2,57-53-49-45-41-37-31-27-23-19-15-11-7-3)58-54-50-46-42-38-32-28-24-20-16-12-8-4/h5-59H2,1-4H3/q+1
InChIKeyHOEKLPHDRZHOIN-UHFFFAOYSA-N
XLogP21.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds55
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.63
LogP ≤ 521.78
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
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

Frequently Asked Questions

What is the IUPAC name of heptadecyl-tri(tetradecyl)azanium?
The IUPAC name of heptadecyl-tri(tetradecyl)azanium (CID 87809413) is heptadecyl-tri(tetradecyl)azanium.
What is the SMILES notation for heptadecyl-tri(tetradecyl)azanium?
The canonical SMILES for heptadecyl-tri(tetradecyl)azanium is CCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl-tri(tetradecyl)azanium?
The InChIKey is HOEKLPHDRZHOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H122N/c1-5-9-13-17-21-25-29-33-34-35-39-43-47-51-55-59-60(56-52-48-44-40-36-30-26-22-18-14-10-6-2,57-53-49-45-41-37-31-27-23-19-15-11-7-3)58-54-50-46-42-38-32-28-24-20-16-12-8-4/h5-59H2,1-4H3/q+1.
What are the key properties of heptadecyl-tri(tetradecyl)azanium?
heptadecyl-tri(tetradecyl)azanium has a molecular weight of 845.63 g/mol, XLogP of 21.78, 55 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl-tri(tetradecyl)azanium is sourced from PubChem (CID 87809413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).