dodecane;tetrabutylazanium

C28H62N+ — CID 173225937

IUPACdodecane;tetrabutylazanium
SMILESCCCCCCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C12H26/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-9-11-12-10-8-6-4-2/h5-16H2,1-4H3;3-12H2,1-2H3/q+1;
InChIKeyFIKBUALFSFPEGQ-UHFFFAOYSA-N
MW412.81 g/mol
LogP9.93
Rot. Bonds21

About dodecane;tetrabutylazanium

dodecane;tetrabutylazanium (PubChem CID 173225937) has the molecular formula C28H62N+ and a molecular weight of 412.81 g/mol. Its IUPAC name is dodecane;tetrabutylazanium.

Molecular Properties

Compound Namedodecane;tetrabutylazanium
PubChem CID173225937
Molecular FormulaC28H62N+
Molecular Weight412.81 g/mol
Exact Mass412.49
IUPAC Namedodecane;tetrabutylazanium
SMILESCCCCCCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C12H26/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-9-11-12-10-8-6-4-2/h5-16H2,1-4H3;3-12H2,1-2H3/q+1;
InChIKeyFIKBUALFSFPEGQ-UHFFFAOYSA-N
XLogP9.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.81
LogP ≤ 59.93
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
dibutyl(diheptyl)azanium
CID 87534229
tributyl(heptyl)azanium
CID 5003685
tributyl(triacontyl)azanium
CID 153322884
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
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(octacosyl)azanium bromide
CID 153322850
octyl-tri(pentadecyl)azanium
CID 87809127
tri(heptadecyl)-octylazanium
CID 87809516

Frequently Asked Questions

What is the IUPAC name of dodecane;tetrabutylazanium?
The IUPAC name of dodecane;tetrabutylazanium (CID 173225937) is dodecane;tetrabutylazanium.
What is the SMILES notation for dodecane;tetrabutylazanium?
The canonical SMILES for dodecane;tetrabutylazanium is CCCCCCCCCCCC.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of dodecane;tetrabutylazanium?
The InChIKey is FIKBUALFSFPEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C12H26/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-9-11-12-10-8-6-4-2/h5-16H2,1-4H3;3-12H2,1-2H3/q+1;.
What are the key properties of dodecane;tetrabutylazanium?
dodecane;tetrabutylazanium has a molecular weight of 412.81 g/mol, XLogP of 9.93, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane;tetrabutylazanium is sourced from PubChem (CID 173225937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).