6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide

C34H74Br2N2 — CID 175685910

IUPAC6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC.[Br-].[Br-]
InChIInChI=1S/C34H74N2.2BrH/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-28-32-36(5,6)34-30-26-25-29-33-35(3,4)31-27-12-10-8-2;;/h7-34H2,1-6H3;2*1H/q+2;;/p-2
InChIKeySXBYKQFFNCFKIY-UHFFFAOYSA-L
MW670.79 g/mol
LogP4.55
Rot. Bonds29

About 6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide

6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide (PubChem CID 175685910) has the molecular formula C34H74Br2N2 and a molecular weight of 670.79 g/mol. Its IUPAC name is 6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide.

Molecular Properties

Compound Name6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
PubChem CID175685910
Molecular FormulaC34H74Br2N2
Molecular Weight670.79 g/mol
Exact Mass668.42
IUPAC Name6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC.[Br-].[Br-]
InChIInChI=1S/C34H74N2.2BrH/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-28-32-36(5,6)34-30-26-25-29-33-35(3,4)31-27-12-10-8-2;;/h7-34H2,1-6H3;2*1H/q+2;;/p-2
InChIKeySXBYKQFFNCFKIY-UHFFFAOYSA-L
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.79
LogP ≤ 54.55
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

docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
dodecyl-dimethyl-undecylazanium
CID 21491028
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315

Frequently Asked Questions

What is the IUPAC name of 6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide?
The IUPAC name of 6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide (CID 175685910) is 6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide.
What is the SMILES notation for 6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide?
The canonical SMILES for 6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCC.[Br-].[Br-].
What is the InChIKey of 6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide?
The InChIKey is SXBYKQFFNCFKIY-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H74N2.2BrH/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-28-32-36(5,6)34-30-26-25-29-33-35(3,4)31-27-12-10-8-2;;/h7-34H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide?
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide has a molecular weight of 670.79 g/mol, XLogP of 4.55, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide is sourced from PubChem (CID 175685910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).