trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide

C46H98Br2N2 — CID 86139253

IUPACtrihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-]
InChIInChI=1S/C46H98N2.2BrH/c1-7-13-19-31-39-47(40-32-20-14-8-2,41-33-21-15-9-3)45-37-29-27-25-26-28-30-38-46-48(42-34-22-16-10-4,43-35-23-17-11-5)44-36-24-18-12-6;;/h7-46H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyNVVYVQVVYLYPSB-UHFFFAOYSA-L
MW839.11 g/mol
LogP9.23
Rot. Bonds41

About trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide

trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide (PubChem CID 86139253) has the molecular formula C46H98Br2N2 and a molecular weight of 839.11 g/mol. Its IUPAC name is trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide.

Molecular Properties

Compound Nametrihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
PubChem CID86139253
Molecular FormulaC46H98Br2N2
Molecular Weight839.11 g/mol
Exact Mass836.61
IUPAC Nametrihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-]
InChIInChI=1S/C46H98N2.2BrH/c1-7-13-19-31-39-47(40-32-20-14-8-2,41-33-21-15-9-3)45-37-29-27-25-26-28-30-38-46-48(42-34-22-16-10-4,43-35-23-17-11-5)44-36-24-18-12-6;;/h7-46H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyNVVYVQVVYLYPSB-UHFFFAOYSA-L
XLogP9.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.11
LogP ≤ 59.23
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

dodecyl(tripentyl)azanium bromide
CID 87778568
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569
bis(tetrahexylazanium) dibromide
CID 172733751
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(octacosyl)azanium bromide
CID 153322850
heptyl(tripentyl)azanium
CID 87447622
octyl-tri(pentadecyl)azanium
CID 87809127
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
dodecyl(triheptyl)azanium
CID 12049151
decyl-tri(undecyl)azanium
CID 87810629

Frequently Asked Questions

What is the IUPAC name of trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide?
The IUPAC name of trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide (CID 86139253) is trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide.
What is the SMILES notation for trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide?
The canonical SMILES for trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide is CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-].
What is the InChIKey of trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide?
The InChIKey is NVVYVQVVYLYPSB-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H98N2.2BrH/c1-7-13-19-31-39-47(40-32-20-14-8-2,41-33-21-15-9-3)45-37-29-27-25-26-28-30-38-46-48(42-34-22-16-10-4,43-35-23-17-11-5)44-36-24-18-12-6;;/h7-46H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide?
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide has a molecular weight of 839.11 g/mol, XLogP of 9.23, 41 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide is sourced from PubChem (CID 86139253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).