dodecyl(tripentyl)azanium bromide

C27H58BrN — CID 87778568

IUPACdodecyl(tripentyl)azanium bromide
SMILESCCCCCCCCCCCC[N+](CCCCC)(CCCCC)CCCCC.[Br-]
InChIInChI=1S/C27H58N.BrH/c1-5-9-13-14-15-16-17-18-19-23-27-28(24-20-10-6-2,25-21-11-7-3)26-22-12-8-4;/h5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyZTAQLDWLYQIFGB-UHFFFAOYSA-M
MW476.67 g/mol
LogP6.30
Rot. Bonds23

About dodecyl(tripentyl)azanium bromide

dodecyl(tripentyl)azanium bromide (PubChem CID 87778568) has the molecular formula C27H58BrN and a molecular weight of 476.67 g/mol. Its IUPAC name is dodecyl(tripentyl)azanium bromide.

Molecular Properties

Compound Namedodecyl(tripentyl)azanium bromide
PubChem CID87778568
Molecular FormulaC27H58BrN
Molecular Weight476.67 g/mol
Exact Mass475.38
IUPAC Namedodecyl(tripentyl)azanium bromide
SMILESCCCCCCCCCCCC[N+](CCCCC)(CCCCC)CCCCC.[Br-]
InChIInChI=1S/C27H58N.BrH/c1-5-9-13-14-15-16-17-18-19-23-27-28(24-20-10-6-2,25-21-11-7-3)26-22-12-8-4;/h5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyZTAQLDWLYQIFGB-UHFFFAOYSA-M
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 56.30
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

tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569
bis(tetrahexylazanium) dibromide
CID 172733751
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(dodecyl)azanium bromide
CID 19858509
tributyl(octacosyl)azanium bromide
CID 153322850
trihexyl(nonyl)azanium
CID 87777679
heptadecyl-tri(tetradecyl)azanium
CID 87809413
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
dodecyl(triheptyl)azanium
CID 12049151
decyl-tri(undecyl)azanium
CID 87810629

Frequently Asked Questions

What is the IUPAC name of dodecyl(tripentyl)azanium bromide?
The IUPAC name of dodecyl(tripentyl)azanium bromide (CID 87778568) is dodecyl(tripentyl)azanium bromide.
What is the SMILES notation for dodecyl(tripentyl)azanium bromide?
The canonical SMILES for dodecyl(tripentyl)azanium bromide is CCCCCCCCCCCC[N+](CCCCC)(CCCCC)CCCCC.[Br-].
What is the InChIKey of dodecyl(tripentyl)azanium bromide?
The InChIKey is ZTAQLDWLYQIFGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H58N.BrH/c1-5-9-13-14-15-16-17-18-19-23-27-28(24-20-10-6-2,25-21-11-7-3)26-22-12-8-4;/h5-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dodecyl(tripentyl)azanium bromide?
dodecyl(tripentyl)azanium bromide has a molecular weight of 476.67 g/mol, XLogP of 6.30, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(tripentyl)azanium bromide is sourced from PubChem (CID 87778568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).