cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide

C16H36Br2N2 — CID 171669807

IUPACcyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide
SMILESC[N+](C)(C)CCCCC[N+](C)(C)C1CCCCC1.[Br-].[Br-]
InChIInChI=1S/C16H36N2.2BrH/c1-17(2,3)14-10-7-11-15-18(4,5)16-12-8-6-9-13-16;;/h16H,6-15H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyCWKRSUQEQWEUAG-UHFFFAOYSA-L
MW416.29 g/mol
LogP-2.72
Rot. Bonds7

About cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide

cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide (PubChem CID 171669807) has the molecular formula C16H36Br2N2 and a molecular weight of 416.29 g/mol. Its IUPAC name is cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide.

Molecular Properties

Compound Namecyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide
PubChem CID171669807
Molecular FormulaC16H36Br2N2
Molecular Weight416.29 g/mol
Exact Mass414.12
IUPAC Namecyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide
SMILESC[N+](C)(C)CCCCC[N+](C)(C)C1CCCCC1.[Br-].[Br-]
InChIInChI=1S/C16H36N2.2BrH/c1-17(2,3)14-10-7-11-15-18(4,5)16-12-8-6-9-13-16;;/h16H,6-15H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyCWKRSUQEQWEUAG-UHFFFAOYSA-L
XLogP-2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 5-2.72
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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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide?
The IUPAC name of cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide (CID 171669807) is cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide.
What is the SMILES notation for cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide?
The canonical SMILES for cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide is C[N+](C)(C)CCCCC[N+](C)(C)C1CCCCC1.[Br-].[Br-].
What is the InChIKey of cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide?
The InChIKey is CWKRSUQEQWEUAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H36N2.2BrH/c1-17(2,3)14-10-7-11-15-18(4,5)16-12-8-6-9-13-16;;/h16H,6-15H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide?
cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide has a molecular weight of 416.29 g/mol, XLogP of -2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide is sourced from PubChem (CID 171669807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).