tetraheptylazanium;hydrobromide;hydrochloride

C28H62BrClN+ — CID 175577779

IUPACtetraheptylazanium;hydrobromide;hydrochloride
SMILESBr.CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.Cl
InChIInChI=1S/C28H60N.BrH.ClH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;;/h5-28H2,1-4H3;2*1H/q+1;;
InChIKeyXIYLTPSTQOWVRR-UHFFFAOYSA-N
MW528.17 g/mol
LogP10.68
Rot. Bonds24

About tetraheptylazanium;hydrobromide;hydrochloride

tetraheptylazanium;hydrobromide;hydrochloride (PubChem CID 175577779) has the molecular formula C28H62BrClN+ and a molecular weight of 528.17 g/mol. Its IUPAC name is tetraheptylazanium;hydrobromide;hydrochloride.

Molecular Properties

Compound Nametetraheptylazanium;hydrobromide;hydrochloride
PubChem CID175577779
Molecular FormulaC28H62BrClN+
Molecular Weight528.17 g/mol
Exact Mass526.37
IUPAC Nametetraheptylazanium;hydrobromide;hydrochloride
SMILESBr.CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.Cl
InChIInChI=1S/C28H60N.BrH.ClH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;;/h5-28H2,1-4H3;2*1H/q+1;;
InChIKeyXIYLTPSTQOWVRR-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.17
LogP ≤ 510.68
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

tetraoctylazanium;hydrobromide;hydrochloride
CID 87961078
tetrakis-decylazanium;trihydrochloride
CID 173223553
hexyl(trioctadecyl)azanium
CID 87809933
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
decyl-tri(undecyl)azanium
CID 87810629
octadecyl-tri(undecyl)azanium
CID 87811974
hexadecyl(trihexyl)azanium
CID 19021069
heptyl(tripentyl)azanium
CID 87447622
heptyl-tri(undecyl)azanium
CID 87808112

Frequently Asked Questions

What is the IUPAC name of tetraheptylazanium;hydrobromide;hydrochloride?
The IUPAC name of tetraheptylazanium;hydrobromide;hydrochloride (CID 175577779) is tetraheptylazanium;hydrobromide;hydrochloride.
What is the SMILES notation for tetraheptylazanium;hydrobromide;hydrochloride?
The canonical SMILES for tetraheptylazanium;hydrobromide;hydrochloride is Br.CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC.Cl.
What is the InChIKey of tetraheptylazanium;hydrobromide;hydrochloride?
The InChIKey is XIYLTPSTQOWVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N.BrH.ClH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;;/h5-28H2,1-4H3;2*1H/q+1;;.
What are the key properties of tetraheptylazanium;hydrobromide;hydrochloride?
tetraheptylazanium;hydrobromide;hydrochloride has a molecular weight of 528.17 g/mol, XLogP of 10.68, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetraheptylazanium;hydrobromide;hydrochloride is sourced from PubChem (CID 175577779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).