4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide

C24H54Br2N2O — CID 175685150

IUPAC4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide
SMILESCCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C24H54N2O.2BrH/c1-7-9-11-13-15-17-21-25(3,4)22-19-20-24-27-26(5,6)23-18-16-14-12-10-8-2;;/h7-24H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyIGWBWFUJECEDCQ-UHFFFAOYSA-L
MW546.52 g/mol
LogP0.58
Rot. Bonds20

About 4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide

4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide (PubChem CID 175685150) has the molecular formula C24H54Br2N2O and a molecular weight of 546.52 g/mol. Its IUPAC name is 4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide.

Molecular Properties

Compound Name4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide
PubChem CID175685150
Molecular FormulaC24H54Br2N2O
Molecular Weight546.52 g/mol
Exact Mass544.26
IUPAC Name4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide
SMILESCCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C24H54N2O.2BrH/c1-7-9-11-13-15-17-21-25(3,4)22-19-20-24-27-26(5,6)23-18-16-14-12-10-8-2;;/h7-24H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyIGWBWFUJECEDCQ-UHFFFAOYSA-L
XLogP0.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.52
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
CID 175685839
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
CID 175685446
4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium
CID 175684839
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
docosyl-dimethyl-octylazanium bromide
CID 71367843
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
dimethyl-pentyl-tridecylazanium
CID 160884159
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide?
The IUPAC name of 4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide (CID 175685150) is 4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide.
What is the SMILES notation for 4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide?
The canonical SMILES for 4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide is CCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCC.[Br-].[Br-].
What is the InChIKey of 4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide?
The InChIKey is IGWBWFUJECEDCQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H54N2O.2BrH/c1-7-9-11-13-15-17-21-25(3,4)22-19-20-24-27-26(5,6)23-18-16-14-12-10-8-2;;/h7-24H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide?
4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide has a molecular weight of 546.52 g/mol, XLogP of 0.58, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide is sourced from PubChem (CID 175685150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).