2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide

C30H66Br2N4 — CID 24833617

IUPAC2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide
SMILESCCCCCCC[N+](CC)(CC)CCN1CCN(CC[N+](CC)(CC)CCCCCCC)CC1.[Br-].[Br-]
InChIInChI=1S/C30H66N4.2BrH/c1-7-13-15-17-19-27-33(9-3,10-4)29-25-31-21-23-32(24-22-31)26-30-34(11-5,12-6)28-20-18-16-14-8-2;;/h7-30H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyZRWHWUKIOCVHOX-UHFFFAOYSA-L
MW642.69 g/mol
LogP0.27
Rot. Bonds22

About 2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide

2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide (PubChem CID 24833617) has the molecular formula C30H66Br2N4 and a molecular weight of 642.69 g/mol. Its IUPAC name is 2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide.

Molecular Properties

Compound Name2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide
PubChem CID24833617
Molecular FormulaC30H66Br2N4
Molecular Weight642.69 g/mol
Exact Mass640.37
IUPAC Name2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide
SMILESCCCCCCC[N+](CC)(CC)CCN1CCN(CC[N+](CC)(CC)CCCCCCC)CC1.[Br-].[Br-]
InChIInChI=1S/C30H66N4.2BrH/c1-7-13-15-17-19-27-33(9-3,10-4)29-25-31-21-23-32(24-22-31)26-30-34(11-5,12-6)28-20-18-16-14-8-2;;/h7-30H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyZRWHWUKIOCVHOX-UHFFFAOYSA-L
XLogP0.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.69
LogP ≤ 50.27
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

[4-[[diethyl(hexadecyl)azaniumyl]methyl]piperazin-1-yl]methyl-diethyl-hexadecylazanium dibromide
CID 24833619
diethyl-heptyl-octylazanium bromide
CID 88763250
diethyl(dipentyl)azanium bromide
CID 87777355
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(pentadecyl)azanium
CID 14009104
diethyl-di(icosyl)azanium
CID 14009114
diethyl(dioctyl)azanium fluoride
CID 19602103
triethyl(tetracosyl)azanium bromide
CID 153322859
didodecyl(diethyl)azanium hydroxide
CID 87834319
docosyl(triethyl)azanium bromide
CID 71358281
triethyl(tridecyl)azanium bromide
CID 14647396
triethyl(tetradecyl)azanium
CID 28911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide?
The IUPAC name of 2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide (CID 24833617) is 2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide.
What is the SMILES notation for 2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide?
The canonical SMILES for 2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide is CCCCCCC[N+](CC)(CC)CCN1CCN(CC[N+](CC)(CC)CCCCCCC)CC1.[Br-].[Br-].
What is the InChIKey of 2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide?
The InChIKey is ZRWHWUKIOCVHOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H66N4.2BrH/c1-7-13-15-17-19-27-33(9-3,10-4)29-25-31-21-23-32(24-22-31)26-30-34(11-5,12-6)28-20-18-16-14-8-2;;/h7-30H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide?
2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide has a molecular weight of 642.69 g/mol, XLogP of 0.27, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[diethyl(heptyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-heptylazanium dibromide is sourced from PubChem (CID 24833617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).