hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide

C26H54Br2N2O4 — CID 10008992

IUPAChexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
SMILESCCCCCC[N+](C)(C)CCOC(=O)CCCCC(=O)OCC[N+](C)(C)CCCCCC.[Br-].[Br-]
InChIInChI=1S/C26H54N2O4.2BrH/c1-7-9-11-15-19-27(3,4)21-23-31-25(29)17-13-14-18-26(30)32-24-22-28(5,6)20-16-12-10-8-2;;/h7-24H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyBHEIBLHBUJMPAP-UHFFFAOYSA-L
MW618.54 g/mol
LogP-1.05
Rot. Bonds21

About hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide

hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide (PubChem CID 10008992) has the molecular formula C26H54Br2N2O4 and a molecular weight of 618.54 g/mol. Its IUPAC name is hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide.

Molecular Properties

Compound Namehexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
PubChem CID10008992
Molecular FormulaC26H54Br2N2O4
Molecular Weight618.54 g/mol
Exact Mass616.25
IUPAC Namehexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
SMILESCCCCCC[N+](C)(C)CCOC(=O)CCCCC(=O)OCC[N+](C)(C)CCCCCC.[Br-].[Br-]
InChIInChI=1S/C26H54N2O4.2BrH/c1-7-9-11-15-19-27(3,4)21-23-31-25(29)17-13-14-18-26(30)32-24-22-28(5,6)20-16-12-10-8-2;;/h7-24H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyBHEIBLHBUJMPAP-UHFFFAOYSA-L
XLogP-1.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.54
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631
dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
CID 102448520
(11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide
CID 22755533
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468

Frequently Asked Questions

What is the IUPAC name of hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide?
The IUPAC name of hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide (CID 10008992) is hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide.
What is the SMILES notation for hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide?
The canonical SMILES for hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide is CCCCCC[N+](C)(C)CCOC(=O)CCCCC(=O)OCC[N+](C)(C)CCCCCC.[Br-].[Br-].
What is the InChIKey of hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide?
The InChIKey is BHEIBLHBUJMPAP-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H54N2O4.2BrH/c1-7-9-11-15-19-27(3,4)21-23-31-25(29)17-13-14-18-26(30)32-24-22-28(5,6)20-16-12-10-8-2;;/h7-24H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide?
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide has a molecular weight of 618.54 g/mol, XLogP of -1.05, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide is sourced from PubChem (CID 10008992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).