tribenzyl(heptyl)azanium iodide

C28H36IN — CID 87777653

IUPACtribenzyl(heptyl)azanium iodide
SMILESCCCCCCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C28H36N.HI/c1-2-3-4-5-15-22-29(23-26-16-9-6-10-17-26,24-27-18-11-7-12-19-27)25-28-20-13-8-14-21-28;/h6-14,16-21H,2-5,15,22-25H2,1H3;1H/q+1;/p-1
InChIKeyKVEWSZQYYUUVIF-UHFFFAOYSA-M
MW513.51 g/mol
LogP4.38
Rot. Bonds12

About tribenzyl(heptyl)azanium iodide

tribenzyl(heptyl)azanium iodide (PubChem CID 87777653) has the molecular formula C28H36IN and a molecular weight of 513.51 g/mol. Its IUPAC name is tribenzyl(heptyl)azanium iodide.

Molecular Properties

Compound Nametribenzyl(heptyl)azanium iodide
PubChem CID87777653
Molecular FormulaC28H36IN
Molecular Weight513.51 g/mol
Exact Mass513.19
IUPAC Nametribenzyl(heptyl)azanium iodide
SMILESCCCCCCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C28H36N.HI/c1-2-3-4-5-15-22-29(23-26-16-9-6-10-17-26,24-27-18-11-7-12-19-27)25-28-20-13-8-14-21-28;/h6-14,16-21H,2-5,15,22-25H2,1H3;1H/q+1;/p-1
InChIKeyKVEWSZQYYUUVIF-UHFFFAOYSA-M
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tribenzyl(decyl)azanium iodide
CID 87778750
tribenzyl(heptadecyl)azanium
CID 87810637
tribenzyl(tetradecyl)azanium bromide
CID 87777599
benzyl-tri(tetradecyl)azanium
CID 90292155
dibenzyl(dioctyl)azanium
CID 87777407
benzyl(triheptyl)azanium bromide
CID 88807131
dibenzyl(dihexyl)azanium bromide
CID 87778689
benzyl-butyl-didodecylazanium
CID 156729719
benzyl-heptadecyl-dipropylazanium
CID 160895154
benzyl-diethyl-octylazanium bromide
CID 71430300
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514

Frequently Asked Questions

What is the IUPAC name of tribenzyl(heptyl)azanium iodide?
The IUPAC name of tribenzyl(heptyl)azanium iodide (CID 87777653) is tribenzyl(heptyl)azanium iodide.
What is the SMILES notation for tribenzyl(heptyl)azanium iodide?
The canonical SMILES for tribenzyl(heptyl)azanium iodide is CCCCCCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.[I-].
What is the InChIKey of tribenzyl(heptyl)azanium iodide?
The InChIKey is KVEWSZQYYUUVIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36N.HI/c1-2-3-4-5-15-22-29(23-26-16-9-6-10-17-26,24-27-18-11-7-12-19-27)25-28-20-13-8-14-21-28;/h6-14,16-21H,2-5,15,22-25H2,1H3;1H/q+1;/p-1.
What are the key properties of tribenzyl(heptyl)azanium iodide?
tribenzyl(heptyl)azanium iodide has a molecular weight of 513.51 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl(heptyl)azanium iodide is sourced from PubChem (CID 87777653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).