[4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide

C46H98Br2N4 — CID 24833619

IUPAC[4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CN1CCN(C[N+](CC)(CC)CCCCCCCCCCCCCCCC)CC1.[Br-].[Br-]
InChIInChI=1S/C46H98N4.2BrH/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-43-49(9-3,10-4)45-47-39-41-48(42-40-47)46-50(11-5,12-6)44-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2;;/h7-46H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHZSGYBJCDGTONO-UHFFFAOYSA-L
MW867.13 g/mol
LogP7.20
Rot. Bonds38

About [4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide

[4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide (PubChem CID 24833619) has the molecular formula C46H98Br2N4 and a molecular weight of 867.13 g/mol. Its IUPAC name is [4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide.

Molecular Properties

Compound Name[4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide
PubChem CID24833619
Molecular FormulaC46H98Br2N4
Molecular Weight867.13 g/mol
Exact Mass864.62
IUPAC Name[4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CN1CCN(C[N+](CC)(CC)CCCCCCCCCCCCCCCC)CC1.[Br-].[Br-]
InChIInChI=1S/C46H98N4.2BrH/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-43-49(9-3,10-4)45-47-39-41-48(42-40-47)46-50(11-5,12-6)44-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2;;/h7-46H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHZSGYBJCDGTONO-UHFFFAOYSA-L
XLogP7.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.13
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide
CID 24833617
triethyl(tetracosyl)azanium bromide
CID 153322859
diethyl-heptyl-octylazanium bromide
CID 88763250
docosyl(triethyl)azanium bromide
CID 71358281
triethyl(tridecyl)azanium bromide
CID 14647396
diethyl-di(icosyl)azanium
CID 14009114
diethyl(dipentyl)azanium bromide
CID 87777355
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(pentadecyl)azanium
CID 14009104
triethyl(tetradecyl)azanium
CID 28911
didecyl-ethyl-octylazanium
CID 172694602
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253

Frequently Asked Questions

What is the IUPAC name of [4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide?
The IUPAC name of [4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide (CID 24833619) is [4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide.
What is the SMILES notation for [4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide?
The canonical SMILES for [4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide is CCCCCCCCCCCCCCCC[N+](CC)(CC)CN1CCN(C[N+](CC)(CC)CCCCCCCCCCCCCCCC)CC1.[Br-].[Br-].
What is the InChIKey of [4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide?
The InChIKey is HZSGYBJCDGTONO-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H98N4.2BrH/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-43-49(9-3,10-4)45-47-39-41-48(42-40-47)46-50(11-5,12-6)44-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2;;/h7-46H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of [4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide?
[4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide has a molecular weight of 867.13 g/mol, XLogP of 7.20, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide is sourced from PubChem (CID 24833619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).