heptyl-tri(undecyl)azanium

C40H84N+ — CID 87808112

IUPACheptyl-tri(undecyl)azanium
SMILESCCCCCCCCCCC[N+](CCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C40H84N/c1-5-9-13-17-20-23-26-30-34-38-41(37-33-29-16-12-8-4,39-35-31-27-24-21-18-14-10-6-2)40-36-32-28-25-22-19-15-11-7-3/h5-40H2,1-4H3/q+1
InChIKeyOPRHFPZXIWCHPJ-UHFFFAOYSA-N
MW579.12 g/mol
LogP14.37
Rot. Bonds36

About heptyl-tri(undecyl)azanium

heptyl-tri(undecyl)azanium (PubChem CID 87808112) has the molecular formula C40H84N+ and a molecular weight of 579.12 g/mol. Its IUPAC name is heptyl-tri(undecyl)azanium.

Molecular Properties

Compound Nameheptyl-tri(undecyl)azanium
PubChem CID87808112
Molecular FormulaC40H84N+
Molecular Weight579.12 g/mol
Exact Mass578.66
IUPAC Nameheptyl-tri(undecyl)azanium
SMILESCCCCCCCCCCC[N+](CCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C40H84N/c1-5-9-13-17-20-23-26-30-34-38-41(37-33-29-16-12-8-4,39-35-31-27-24-21-18-14-10-6-2)40-36-32-28-25-22-19-15-11-7-3/h5-40H2,1-4H3/q+1
InChIKeyOPRHFPZXIWCHPJ-UHFFFAOYSA-N
XLogP14.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.12
LogP ≤ 514.37
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

octyl-tri(pentadecyl)azanium
CID 87809127
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
tridodecyl(pentadecyl)azanium
CID 87808406
tetradecyl-tri(tridecyl)azanium
CID 87805804
heptyl(tripentyl)azanium
CID 87447622
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032

Frequently Asked Questions

What is the IUPAC name of heptyl-tri(undecyl)azanium?
The IUPAC name of heptyl-tri(undecyl)azanium (CID 87808112) is heptyl-tri(undecyl)azanium.
What is the SMILES notation for heptyl-tri(undecyl)azanium?
The canonical SMILES for heptyl-tri(undecyl)azanium is CCCCCCCCCCC[N+](CCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of heptyl-tri(undecyl)azanium?
The InChIKey is OPRHFPZXIWCHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84N/c1-5-9-13-17-20-23-26-30-34-38-41(37-33-29-16-12-8-4,39-35-31-27-24-21-18-14-10-6-2)40-36-32-28-25-22-19-15-11-7-3/h5-40H2,1-4H3/q+1.
What are the key properties of heptyl-tri(undecyl)azanium?
heptyl-tri(undecyl)azanium has a molecular weight of 579.12 g/mol, XLogP of 14.37, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl-tri(undecyl)azanium is sourced from PubChem (CID 87808112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).