trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium

C48H102N2+2 — CID 11297032

IUPACtrihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C48H102N2/c1-7-13-19-33-41-49(42-34-20-14-8-2,43-35-21-15-9-3)47-39-31-29-27-25-26-28-30-32-40-48-50(44-36-22-16-10-4,45-37-23-17-11-5)46-38-24-18-12-6/h7-48H2,1-6H3/q+2
InChIKeyCERHXXKCXYCECR-UHFFFAOYSA-N
MW707.36 g/mol
LogP16.00
Rot. Bonds43

About trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium

trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium (PubChem CID 11297032) has the molecular formula C48H102N2+2 and a molecular weight of 707.36 g/mol. Its IUPAC name is trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium.

Molecular Properties

Compound Nametrihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
PubChem CID11297032
Molecular FormulaC48H102N2+2
Molecular Weight707.36 g/mol
Exact Mass706.80
IUPAC Nametrihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C48H102N2/c1-7-13-19-33-41-49(42-34-20-14-8-2,43-35-21-15-9-3)47-39-31-29-27-25-26-28-30-32-40-48-50(44-36-22-16-10-4,45-37-23-17-11-5)46-38-24-18-12-6/h7-48H2,1-6H3/q+2
InChIKeyCERHXXKCXYCECR-UHFFFAOYSA-N
XLogP16.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.36
LogP ≤ 516.00
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
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 trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium?
The IUPAC name of trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium (CID 11297032) is trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium.
What is the SMILES notation for trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium?
The canonical SMILES for trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium is CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium?
The InChIKey is CERHXXKCXYCECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H102N2/c1-7-13-19-33-41-49(42-34-20-14-8-2,43-35-21-15-9-3)47-39-31-29-27-25-26-28-30-32-40-48-50(44-36-22-16-10-4,45-37-23-17-11-5)46-38-24-18-12-6/h7-48H2,1-6H3/q+2.
What are the key properties of trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium?
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium has a molecular weight of 707.36 g/mol, XLogP of 16.00, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium is sourced from PubChem (CID 11297032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).