dibutyl(diheptyl)azanium

C22H48N+ — CID 87534229

IUPACdibutyl(diheptyl)azanium
SMILESCCCCCCC[N+](CCCC)(CCCC)CCCCCCC
InChIInChI=1S/C22H48N/c1-5-9-13-15-17-21-23(19-11-7-3,20-12-8-4)22-18-16-14-10-6-2/h5-22H2,1-4H3/q+1
InChIKeyBZQVYWBMOFUDTR-UHFFFAOYSA-N
MW326.63 g/mol
LogP7.34
Rot. Bonds18

About dibutyl(diheptyl)azanium

dibutyl(diheptyl)azanium (PubChem CID 87534229) has the molecular formula C22H48N+ and a molecular weight of 326.63 g/mol. Its IUPAC name is dibutyl(diheptyl)azanium.

Molecular Properties

Compound Namedibutyl(diheptyl)azanium
PubChem CID87534229
Molecular FormulaC22H48N+
Molecular Weight326.63 g/mol
Exact Mass326.38
IUPAC Namedibutyl(diheptyl)azanium
SMILESCCCCCCC[N+](CCCC)(CCCC)CCCCCCC
InChIInChI=1S/C22H48N/c1-5-9-13-15-17-21-23(19-11-7-3,20-12-8-4)22-18-16-14-10-6-2/h5-22H2,1-4H3/q+1
InChIKeyBZQVYWBMOFUDTR-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.63
LogP ≤ 57.34
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

tributyl(hexadecyl)azanium
CID 3083031
tributyl(heptyl)azanium
CID 5003685
tributyl(triacontyl)azanium
CID 153322884
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(dodecyl)azanium bromide
CID 19858509
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281
dibutyl(dihexadecyl)azanium chloride
CID 87778770
tributyl(octacosyl)azanium bromide
CID 153322850
dodecane;tetrabutylazanium
CID 173225937
heptadecyl-tri(tetradecyl)azanium
CID 87809413
butyl(tripentyl)azanium
CID 14022644

Frequently Asked Questions

What is the IUPAC name of dibutyl(diheptyl)azanium?
The IUPAC name of dibutyl(diheptyl)azanium (CID 87534229) is dibutyl(diheptyl)azanium.
What is the SMILES notation for dibutyl(diheptyl)azanium?
The canonical SMILES for dibutyl(diheptyl)azanium is CCCCCCC[N+](CCCC)(CCCC)CCCCCCC.
What is the InChIKey of dibutyl(diheptyl)azanium?
The InChIKey is BZQVYWBMOFUDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N/c1-5-9-13-15-17-21-23(19-11-7-3,20-12-8-4)22-18-16-14-10-6-2/h5-22H2,1-4H3/q+1.
What are the key properties of dibutyl(diheptyl)azanium?
dibutyl(diheptyl)azanium has a molecular weight of 326.63 g/mol, XLogP of 7.34, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(diheptyl)azanium is sourced from PubChem (CID 87534229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).