azane;tetraoctadecylazanium

C72H151N2+ — CID 172770815

IUPACazane;tetraoctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.N
InChIInChI=1S/C72H148N.H3N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;/h5-72H2,1-4H3;1H3/q+1;
InChIKeyMXSMJMXMIHRNAU-UHFFFAOYSA-N
MW1045.01 g/mol
LogP27.01
Rot. Bonds68

About azane;tetraoctadecylazanium

azane;tetraoctadecylazanium (PubChem CID 172770815) has the molecular formula C72H151N2+ and a molecular weight of 1045.01 g/mol. Its IUPAC name is azane;tetraoctadecylazanium.

Molecular Properties

Compound Nameazane;tetraoctadecylazanium
PubChem CID172770815
Molecular FormulaC72H151N2+
Molecular Weight1045.01 g/mol
Exact Mass1044.19
IUPAC Nameazane;tetraoctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.N
InChIInChI=1S/C72H148N.H3N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;/h5-72H2,1-4H3;1H3/q+1;
InChIKeyMXSMJMXMIHRNAU-UHFFFAOYSA-N
XLogP27.01
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds68
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.01
LogP ≤ 527.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
heptyl-tri(undecyl)azanium
CID 87808112
tridodecyl(pentadecyl)azanium
CID 87808406
tetradecyl-tri(tridecyl)azanium
CID 87805804
heptyl(tripentyl)azanium
CID 87447622

Frequently Asked Questions

What is the IUPAC name of azane;tetraoctadecylazanium?
The IUPAC name of azane;tetraoctadecylazanium (CID 172770815) is azane;tetraoctadecylazanium.
What is the SMILES notation for azane;tetraoctadecylazanium?
The canonical SMILES for azane;tetraoctadecylazanium is CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.N.
What is the InChIKey of azane;tetraoctadecylazanium?
The InChIKey is MXSMJMXMIHRNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H148N.H3N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;/h5-72H2,1-4H3;1H3/q+1;.
What are the key properties of azane;tetraoctadecylazanium?
azane;tetraoctadecylazanium has a molecular weight of 1045.01 g/mol, XLogP of 27.01, 68 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tetraoctadecylazanium is sourced from PubChem (CID 172770815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).