bis(tetrahexylazanium) dibromide

C48H104Br2N2 — CID 172733751

IUPACbis(tetrahexylazanium) dibromide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-]
InChIInChI=1S/2C24H52N.2BrH/c2*1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;;/h2*5-24H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyIDLKRDQMSRKULA-UHFFFAOYSA-L
MW869.18 g/mol
LogP10.26
Rot. Bonds40

About bis(tetrahexylazanium) dibromide

bis(tetrahexylazanium) dibromide (PubChem CID 172733751) has the molecular formula C48H104Br2N2 and a molecular weight of 869.18 g/mol. Its IUPAC name is bis(tetrahexylazanium) dibromide.

Molecular Properties

Compound Namebis(tetrahexylazanium) dibromide
PubChem CID172733751
Molecular FormulaC48H104Br2N2
Molecular Weight869.18 g/mol
Exact Mass866.66
IUPAC Namebis(tetrahexylazanium) dibromide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-]
InChIInChI=1S/2C24H52N.2BrH/c2*1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;;/h2*5-24H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyIDLKRDQMSRKULA-UHFFFAOYSA-L
XLogP10.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.18
LogP ≤ 510.26
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

dodecyl(tripentyl)azanium bromide
CID 87778568
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(octacosyl)azanium bromide
CID 153322850
heptadecyl-tri(tetradecyl)azanium
CID 87809413
octyl-tri(pentadecyl)azanium
CID 87809127
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 bis(tetrahexylazanium) dibromide?
The IUPAC name of bis(tetrahexylazanium) dibromide (CID 172733751) is bis(tetrahexylazanium) dibromide.
What is the SMILES notation for bis(tetrahexylazanium) dibromide?
The canonical SMILES for bis(tetrahexylazanium) dibromide is CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-].
What is the InChIKey of bis(tetrahexylazanium) dibromide?
The InChIKey is IDLKRDQMSRKULA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H52N.2BrH/c2*1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;;/h2*5-24H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(tetrahexylazanium) dibromide?
bis(tetrahexylazanium) dibromide has a molecular weight of 869.18 g/mol, XLogP of 10.26, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tetrahexylazanium) dibromide is sourced from PubChem (CID 172733751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).