2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide

C11H25Br2N3S — CID 138399206

IUPAC2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide
SMILESBr.CC[N+](CC)(CC)CCSC1=NCCN1.[Br-]
InChIInChI=1S/C11H24N3S.2BrH/c1-4-14(5-2,6-3)9-10-15-11-12-7-8-13-11;;/h4-10H2,1-3H3,(H,12,13);2*1H/q+1;;/p-1
InChIKeyVDVUOUADYAMNRG-UHFFFAOYSA-M
MW391.22 g/mol
LogP-0.86
Rot. Bonds6

About 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide

2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide (PubChem CID 138399206) has the molecular formula C11H25Br2N3S and a molecular weight of 391.22 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide
PubChem CID138399206
Molecular FormulaC11H25Br2N3S
Molecular Weight391.22 g/mol
Exact Mass389.01
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide
SMILESBr.CC[N+](CC)(CC)CCSC1=NCCN1.[Br-]
InChIInChI=1S/C11H24N3S.2BrH/c1-4-14(5-2,6-3)9-10-15-11-12-7-8-13-11;;/h4-10H2,1-3H3,(H,12,13);2*1H/q+1;;/p-1
InChIKeyVDVUOUADYAMNRG-UHFFFAOYSA-M
XLogP-0.86
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide (CID 138399206) is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide is Br.CC[N+](CC)(CC)CCSC1=NCCN1.[Br-].
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide?
The InChIKey is VDVUOUADYAMNRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24N3S.2BrH/c1-4-14(5-2,6-3)9-10-15-11-12-7-8-13-11;;/h4-10H2,1-3H3,(H,12,13);2*1H/q+1;;/p-1.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide?
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide has a molecular weight of 391.22 g/mol, XLogP of -0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl-triethylazanium;bromide;hydrobromide is sourced from PubChem (CID 138399206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).