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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Related Compounds

2-dodecylsulfanyl-4,5-dihydro-1H-imidazole;hydrobromide
CID 47003003
2-[5-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)pentylsulfanyl]-4,5-dihydro-1H-imidazole;hydrobromide
CID 54603791
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-diethylethanamine
CID 28298
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-triethoxysilane
CID 3021675
2-methylsulfanyl-4,5-dihydro-1H-imidazole;sulfane
CID 143157442
2-(2-methylsulfanylethylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 131223239
2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydrochloride
CID 19882735
N,N-dimethyl-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)ethanamine;dihydrochloride
CID 23619328
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanone;hydrobromide
CID 45132204
2-methylsulfanyl-4,5-dihydro-1H-imidazole;hydrochloride;hydroiodide
CID 172744713
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
CID 4740743
2-[[2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 51062702

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).