benzyl-heptadecyl-dipropylazanium

C30H56N+ — CID 160895154

IUPACbenzyl-heptadecyl-dipropylazanium
SMILESCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)Cc1ccccc1
InChIInChI=1S/C30H56N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-31(26-5-2,27-6-3)29-30-24-21-20-22-25-30/h20-22,24-25H,4-19,23,26-29H2,1-3H3/q+1
InChIKeyQXZRGVKVQOTXAC-UHFFFAOYSA-N
MW430.79 g/mol
LogP9.69
Rot. Bonds22

About benzyl-heptadecyl-dipropylazanium

benzyl-heptadecyl-dipropylazanium (PubChem CID 160895154) has the molecular formula C30H56N+ and a molecular weight of 430.79 g/mol. Its IUPAC name is benzyl-heptadecyl-dipropylazanium.

Molecular Properties

Compound Namebenzyl-heptadecyl-dipropylazanium
PubChem CID160895154
Molecular FormulaC30H56N+
Molecular Weight430.79 g/mol
Exact Mass430.44
IUPAC Namebenzyl-heptadecyl-dipropylazanium
SMILESCCCCCCCCCCCCCCCCC[N+](CCC)(CCC)Cc1ccccc1
InChIInChI=1S/C30H56N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-31(26-5-2,27-6-3)29-30-24-21-20-22-25-30/h20-22,24-25H,4-19,23,26-29H2,1-3H3/q+1
InChIKeyQXZRGVKVQOTXAC-UHFFFAOYSA-N
XLogP9.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.79
LogP ≤ 59.69
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-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl-butyl-didodecylazanium
CID 156729719
benzyl(triheptyl)azanium bromide
CID 88807131
dibenzyl(dioctyl)azanium
CID 87777407
tribenzyl(heptadecyl)azanium
CID 87810637
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(tetradecyl)azanium bromide
CID 87777599
tribenzyl(heptyl)azanium iodide
CID 87777653
tribenzyl(decyl)azanium iodide
CID 87778750
benzyl(tridodecyl)azanium perchlorate
CID 71370924

Frequently Asked Questions

What is the IUPAC name of benzyl-heptadecyl-dipropylazanium?
The IUPAC name of benzyl-heptadecyl-dipropylazanium (CID 160895154) is benzyl-heptadecyl-dipropylazanium.
What is the SMILES notation for benzyl-heptadecyl-dipropylazanium?
The canonical SMILES for benzyl-heptadecyl-dipropylazanium is CCCCCCCCCCCCCCCCC[N+](CCC)(CCC)Cc1ccccc1.
What is the InChIKey of benzyl-heptadecyl-dipropylazanium?
The InChIKey is QXZRGVKVQOTXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-31(26-5-2,27-6-3)29-30-24-21-20-22-25-30/h20-22,24-25H,4-19,23,26-29H2,1-3H3/q+1.
What are the key properties of benzyl-heptadecyl-dipropylazanium?
benzyl-heptadecyl-dipropylazanium has a molecular weight of 430.79 g/mol, XLogP of 9.69, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-heptadecyl-dipropylazanium is sourced from PubChem (CID 160895154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).