dibutyl-hexadecyl-propylazanium

C27H58N+ — CID 87194483

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

About dibutyl-hexadecyl-propylazanium

dibutyl-hexadecyl-propylazanium (PubChem CID 87194483) has the molecular formula C27H58N+ and a molecular weight of 396.77 g/mol. Its IUPAC name is dibutyl-hexadecyl-propylazanium.

Molecular Properties

Compound Namedibutyl-hexadecyl-propylazanium
PubChem CID87194483
Molecular FormulaC27H58N+
Molecular Weight396.77 g/mol
Exact Mass396.46
IUPAC Namedibutyl-hexadecyl-propylazanium
SMILESCCCCCCCCCCCCCCCC[N+](CCC)(CCCC)CCCC
InChIInChI=1S/C27H58N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-23-27-28(24-8-4,25-10-6-2)26-11-7-3/h5-27H2,1-4H3/q+1
InChIKeyZDWCHZBLOJZMHI-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

propyl-tri(tetradecyl)azanium
CID 22408967
dihexyl(dipropyl)azanium
CID 23088856
hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium
CID 122218461
propyl-tri(undecyl)azanium
CID 54352857
didecyl(dipropyl)azanium chloride
CID 16747386
butyl-dipentyl-propylazanium chloride
CID 88839521
tripropyl(tetracosyl)azanium bromide
CID 153322910
dodecyl(tripropyl)azanium hydroxide
CID 19814016
dibutyl(diheptyl)azanium
CID 87534229
tributyl(hexadecyl)azanium
CID 3083031
tributyl(heptyl)azanium
CID 5003685
tributyl(triacontyl)azanium
CID 153322884

Frequently Asked Questions

What is the IUPAC name of dibutyl-hexadecyl-propylazanium?
The IUPAC name of dibutyl-hexadecyl-propylazanium (CID 87194483) is dibutyl-hexadecyl-propylazanium.
What is the SMILES notation for dibutyl-hexadecyl-propylazanium?
The canonical SMILES for dibutyl-hexadecyl-propylazanium is CCCCCCCCCCCCCCCC[N+](CCC)(CCCC)CCCC.
What is the InChIKey of dibutyl-hexadecyl-propylazanium?
The InChIKey is ZDWCHZBLOJZMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-23-27-28(24-8-4,25-10-6-2)26-11-7-3/h5-27H2,1-4H3/q+1.
What are the key properties of dibutyl-hexadecyl-propylazanium?
dibutyl-hexadecyl-propylazanium 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 dibutyl-hexadecyl-propylazanium is sourced from PubChem (CID 87194483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).