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

C48H102Cl2N2 — CID 11505983

IUPACtrihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C48H102N2.2ClH/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;2*1H/q+2;;/p-2
InChIKeyMKHGQWNFKHHMRR-UHFFFAOYSA-L
MW778.26 g/mol
LogP10.01
Rot. Bonds43

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

trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride (PubChem CID 11505983) has the molecular formula C48H102Cl2N2 and a molecular weight of 778.26 g/mol. Its IUPAC name is trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride.

Molecular Properties

Compound Nametrihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride
PubChem CID11505983
Molecular FormulaC48H102Cl2N2
Molecular Weight778.26 g/mol
Exact Mass776.74
IUPAC Nametrihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C48H102N2.2ClH/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;2*1H/q+2;;/p-2
InChIKeyMKHGQWNFKHHMRR-UHFFFAOYSA-L
XLogP10.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.26
LogP ≤ 510.01
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

diheptyl(dioctyl)azanium chloride
CID 87777237
tetradodecylazanium chloride
CID 14029864
tetra(undecyl)azanium chloride
CID 86229497
bis(tetrahexylazanium);chloride;hydroxide
CID 177250603
dibutyl(dihexadecyl)azanium chloride
CID 87778770
silicon(4+);tetrahexadecylazanium;tetrachloride
CID 21141680
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032
tetradecyl-tri(undecyl)azanium
CID 87808796
trihexyl(nonyl)azanium
CID 87777679
tri(heptadecyl)-octylazanium
CID 87809516
dodecyl(triheptyl)azanium
CID 12049151
octyl-tri(pentadecyl)azanium
CID 87809127

Frequently Asked Questions

What is the IUPAC name of trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride?
The IUPAC name of trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride (CID 11505983) is trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride.
What is the SMILES notation for trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride?
The canonical SMILES for trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride is CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Cl-].[Cl-].
What is the InChIKey of trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride?
The InChIKey is MKHGQWNFKHHMRR-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H102N2.2ClH/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;2*1H/q+2;;/p-2.
What are the key properties of trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride?
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride has a molecular weight of 778.26 g/mol, XLogP of 10.01, 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 dichloride is sourced from PubChem (CID 11505983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).