propyl-tri(tetradecyl)azanium

C45H94N+ — CID 22408967

IUPACpropyl-tri(tetradecyl)azanium
SMILESCCCCCCCCCCCCCC[N+](CCC)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C45H94N/c1-5-9-12-15-18-21-24-27-30-33-36-39-43-46(42-8-4,44-40-37-34-31-28-25-22-19-16-13-10-6-2)45-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-45H2,1-4H3/q+1
InChIKeyFBBWGZJKMXYPJT-UHFFFAOYSA-N
MW649.25 g/mol
LogP16.32
Rot. Bonds41

About propyl-tri(tetradecyl)azanium

propyl-tri(tetradecyl)azanium (PubChem CID 22408967) has the molecular formula C45H94N+ and a molecular weight of 649.25 g/mol. Its IUPAC name is propyl-tri(tetradecyl)azanium.

Molecular Properties

Compound Namepropyl-tri(tetradecyl)azanium
PubChem CID22408967
Molecular FormulaC45H94N+
Molecular Weight649.25 g/mol
Exact Mass648.74
IUPAC Namepropyl-tri(tetradecyl)azanium
SMILESCCCCCCCCCCCCCC[N+](CCC)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C45H94N/c1-5-9-12-15-18-21-24-27-30-33-36-39-43-46(42-8-4,44-40-37-34-31-28-25-22-19-16-13-10-6-2)45-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-45H2,1-4H3/q+1
InChIKeyFBBWGZJKMXYPJT-UHFFFAOYSA-N
XLogP16.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds41
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.25
LogP ≤ 516.32
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

dihexyl(dipropyl)azanium
CID 23088856
hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium
CID 122218461
propyl-tri(undecyl)azanium
CID 54352857
dodecyl(tripropyl)azanium hydroxide
CID 19814016
didecyl(dipropyl)azanium chloride
CID 16747386
tripropyl(tetracosyl)azanium bromide
CID 153322910
dibutyl-hexadecyl-propylazanium
CID 87194483
pentyl-tri(tridecyl)azanium
CID 87897500
hexyl(trioctadecyl)azanium
CID 87809933
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
trihexyl(nonyl)azanium
CID 87777679

Frequently Asked Questions

What is the IUPAC name of propyl-tri(tetradecyl)azanium?
The IUPAC name of propyl-tri(tetradecyl)azanium (CID 22408967) is propyl-tri(tetradecyl)azanium.
What is the SMILES notation for propyl-tri(tetradecyl)azanium?
The canonical SMILES for propyl-tri(tetradecyl)azanium is CCCCCCCCCCCCCC[N+](CCC)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of propyl-tri(tetradecyl)azanium?
The InChIKey is FBBWGZJKMXYPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H94N/c1-5-9-12-15-18-21-24-27-30-33-36-39-43-46(42-8-4,44-40-37-34-31-28-25-22-19-16-13-10-6-2)45-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-45H2,1-4H3/q+1.
What are the key properties of propyl-tri(tetradecyl)azanium?
propyl-tri(tetradecyl)azanium has a molecular weight of 649.25 g/mol, XLogP of 16.32, 41 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for propyl-tri(tetradecyl)azanium is sourced from PubChem (CID 22408967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).