6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide

C20H51BrI2N4 — CID 157200048

IUPAC6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide
SMILESCN(C)CCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCC[NH3+].[Br-].[I-].[I-]
InChIInChI=1S/C11H27N2.C9H23N2.BrH.2HI/c1-12(2)10-8-6-7-9-11-13(3,4)5;1-11(2,3)9-7-5-4-6-8-10;;;/h6-11H2,1-5H3;4-10H2,1-3H3;3*1H/q2*+1;;;/p-2
InChIKeyVPBLSPNBXMYKCW-UHFFFAOYSA-L
MW681.37 g/mol
LogP-6.68
Rot. Bonds13

About 6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide

6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide (PubChem CID 157200048) has the molecular formula C20H51BrI2N4 and a molecular weight of 681.37 g/mol. Its IUPAC name is 6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide.

Molecular Properties

Compound Name6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide
PubChem CID157200048
Molecular FormulaC20H51BrI2N4
Molecular Weight681.37 g/mol
Exact Mass680.14
IUPAC Name6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide
SMILESCN(C)CCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCC[NH3+].[Br-].[I-].[I-]
InChIInChI=1S/C11H27N2.C9H23N2.BrH.2HI/c1-12(2)10-8-6-7-9-11-13(3,4)5;1-11(2,3)9-7-5-4-6-8-10;;;/h6-11H2,1-5H3;4-10H2,1-3H3;3*1H/q2*+1;;;/p-2
InChIKeyVPBLSPNBXMYKCW-UHFFFAOYSA-L
XLogP-6.68
TPSA30.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.37
LogP ≤ 5-6.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide 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

3-(dimethylamino)propylazanium iodide
CID 172788756
trimethyl-[5-(trimethylazaniumyl)pentyl]azanium diiodide
CID 21353
tetrakis(trimethyl-[10-(trimethylazaniumyl)decyl]azanium);octaiodide
CID 173060606
trimethyl-[10-(trimethylazaniumyl)decyl]azanium dibromide
CID 10921
bis[10-(dimethylamino)decyl]-dimethylazanium;ethane
CID 163265198
trimethyl-[20-(trimethylazaniumyl)icosyl]azanium
CID 10318705
1-(dimethylamino)-15-trimethylsilylpentadecan-5-one;trimethyl-(5-oxo-15-trimethylsilylpentadecyl)azanium;iodide
CID 158990747
4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium
CID 88917827
6-(dimethylamino)hexyl-dodecyl-dimethylazanium
CID 86012356
N,N,N',N'-tetramethylpentane-1,5-diamine;dihydrobromide
CID 173097999
trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride
CID 71335073
trimethyl-[4-(trimethylazaniumyl)butyl]azanium dihydroxide
CID 12712148

Frequently Asked Questions

What is the IUPAC name of 6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide?
The IUPAC name of 6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide (CID 157200048) is 6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide.
What is the SMILES notation for 6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide?
The canonical SMILES for 6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide is CN(C)CCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCC[NH3+].[Br-].[I-].[I-].
What is the InChIKey of 6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide?
The InChIKey is VPBLSPNBXMYKCW-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H27N2.C9H23N2.BrH.2HI/c1-12(2)10-8-6-7-9-11-13(3,4)5;1-11(2,3)9-7-5-4-6-8-10;;;/h6-11H2,1-5H3;4-10H2,1-3H3;3*1H/q2*+1;;;/p-2.
What are the key properties of 6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide?
6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide has a molecular weight of 681.37 g/mol, XLogP of -6.68, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide is sourced from PubChem (CID 157200048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).