benzyl(triheptyl)azanium bromide

C28H52BrN — CID 88807131

IUPACbenzyl(triheptyl)azanium bromide
SMILESCCCCCCC[N+](CCCCCCC)(CCCCCCC)Cc1ccccc1.[Br-]
InChIInChI=1S/C28H52N.BrH/c1-4-7-10-13-19-24-29(25-20-14-11-8-5-2,26-21-15-12-9-6-3)27-28-22-17-16-18-23-28;/h16-18,22-23H,4-15,19-21,24-27H2,1-3H3;1H/q+1;/p-1
InChIKeyDCUUWWLPOHWIEW-UHFFFAOYSA-M
MW482.64 g/mol
LogP5.92
Rot. Bonds20

About benzyl(triheptyl)azanium bromide

benzyl(triheptyl)azanium bromide (PubChem CID 88807131) has the molecular formula C28H52BrN and a molecular weight of 482.64 g/mol. Its IUPAC name is benzyl(triheptyl)azanium bromide.

Molecular Properties

Compound Namebenzyl(triheptyl)azanium bromide
PubChem CID88807131
Molecular FormulaC28H52BrN
Molecular Weight482.64 g/mol
Exact Mass481.33
IUPAC Namebenzyl(triheptyl)azanium bromide
SMILESCCCCCCC[N+](CCCCCCC)(CCCCCCC)Cc1ccccc1.[Br-]
InChIInChI=1S/C28H52N.BrH/c1-4-7-10-13-19-24-29(25-20-14-11-8-5-2,26-21-15-12-9-6-3)27-28-22-17-16-18-23-28;/h16-18,22-23H,4-15,19-21,24-27H2,1-3H3;1H/q+1;/p-1
InChIKeyDCUUWWLPOHWIEW-UHFFFAOYSA-M
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.92
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

benzyl-tri(tetradecyl)azanium
CID 90292155
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(tetradecyl)azanium bromide
CID 87777599
benzyl-butyl-didodecylazanium
CID 156729719
benzyl-heptadecyl-dipropylazanium
CID 160895154
benzyl-diethyl-octylazanium bromide
CID 71430300
tribenzyl(heptadecyl)azanium
CID 87810637
dibenzyl(dioctyl)azanium
CID 87777407
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
tribenzyl(heptyl)azanium iodide
CID 87777653
tribenzyl(decyl)azanium iodide
CID 87778750

Frequently Asked Questions

What is the IUPAC name of benzyl(triheptyl)azanium bromide?
The IUPAC name of benzyl(triheptyl)azanium bromide (CID 88807131) is benzyl(triheptyl)azanium bromide.
What is the SMILES notation for benzyl(triheptyl)azanium bromide?
The canonical SMILES for benzyl(triheptyl)azanium bromide is CCCCCCC[N+](CCCCCCC)(CCCCCCC)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl(triheptyl)azanium bromide?
The InChIKey is DCUUWWLPOHWIEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H52N.BrH/c1-4-7-10-13-19-24-29(25-20-14-11-8-5-2,26-21-15-12-9-6-3)27-28-22-17-16-18-23-28;/h16-18,22-23H,4-15,19-21,24-27H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl(triheptyl)azanium bromide?
benzyl(triheptyl)azanium bromide has a molecular weight of 482.64 g/mol, XLogP of 5.92, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triheptyl)azanium bromide is sourced from PubChem (CID 88807131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).