2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide

C8H19Br2N3S — CID 28900

IUPAC2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide
SMILESC[N+](C)(C)CCSC1=NCC[NH2+]1.[Br-].[Br-]
InChIInChI=1S/C8H18N3S.2BrH/c1-11(2,3)6-7-12-8-9-4-5-10-8;;/h4-7H2,1-3H3,(H,9,10);2*1H/q+1;;/p-1
InChIKeyLJZWFNXKYFVZRN-UHFFFAOYSA-M
MW349.14 g/mol
LogP-6.63
Rot. Bonds3

About 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide

2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide (PubChem CID 28900) has the molecular formula C8H19Br2N3S and a molecular weight of 349.14 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide
PubChem CID28900
Molecular FormulaC8H19Br2N3S
Molecular Weight349.14 g/mol
Exact Mass346.97
IUPAC Name2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide
SMILESC[N+](C)(C)CCSC1=NCC[NH2+]1.[Br-].[Br-]
InChIInChI=1S/C8H18N3S.2BrH/c1-11(2,3)6-7-12-8-9-4-5-10-8;;/h4-7H2,1-3H3,(H,9,10);2*1H/q+1;;/p-1
InChIKeyLJZWFNXKYFVZRN-UHFFFAOYSA-M
XLogP-6.63
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 5-6.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium 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

Ethanamine, 2-((4,5-dihydro-1H-imidazol-2-yl)thio)-N,N-dimethyl-, dihydrochloride
CID 27736
2-Imidazoline, 2-((2-(diethylamino)ethyl)thio)-, dihydrochloride
CID 28297
Ammonium, (2-((4,5-dihydro-1H-imidazol-2-yl)thio)ethyl)triethyl)-, bromide, monohydrobromide
CID 36842
2-(Ethylthio)-4,5-dihydro-1H-imidazole
CID 81756
2-Imidazoline, 2-((2-aminoethyl)thio)-, dihydrobromide
CID 20914
2-Imidazoline, 2-(3-aminopropylthio)-, dihydrobromide
CID 20916
2-Imidazoline, 2-((2-(dimethylamino)ethyl)thio)-, dihydrobromide
CID 21734
2-Imidazoline, 2-(3-trimethylaminopropylthio)-, dihydrobromide
CID 22744
Pseudourea, 2-(2-aminoethyl)-1,3-diethyl-2-thio-, dihydrobromide
CID 74140
Pseudourea, 2-(2-aminoethyl)-2-thio-1,3,3-trimethyl-, methylbromide, hydrobromide
CID 113683
2-(Dimethylamino)ethyl N,N'-diethylcarbamimidothioate--hydrogen bromide (1/2)
CID 121119
Pseudourea, 1,3-dimethyl-2-(2-(dimethylamino)ethyl)-2-thio-, dihydrobromide
CID 205525

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide (CID 28900) is 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide is C[N+](C)(C)CCSC1=NCC[NH2+]1.[Br-].[Br-].
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide?
The InChIKey is LJZWFNXKYFVZRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N3S.2BrH/c1-11(2,3)6-7-12-8-9-4-5-10-8;;/h4-7H2,1-3H3,(H,9,10);2*1H/q+1;;/p-1.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide?
2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide has a molecular weight of 349.14 g/mol, XLogP of -6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-trimethylazanium dibromide is sourced from PubChem (CID 28900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).