3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide

C9H21Br2N3S — CID 22744

IUPAC3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide
SMILESC[N+](C)(C)CCCSC1=NCC[NH2+]1.[Br-].[Br-]
InChIInChI=1S/C9H20N3S.2BrH/c1-12(2,3)7-4-8-13-9-10-5-6-11-9;;/h4-8H2,1-3H3,(H,10,11);2*1H/q+1;;/p-1
InChIKeyZGSNCOXQCRTQOC-UHFFFAOYSA-M
MW363.16 g/mol
LogP-6.24
Rot. Bonds4

About 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide

3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide (PubChem CID 22744) has the molecular formula C9H21Br2N3S and a molecular weight of 363.16 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide
PubChem CID22744
Molecular FormulaC9H21Br2N3S
Molecular Weight363.16 g/mol
Exact Mass360.98
IUPAC Name3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide
SMILESC[N+](C)(C)CCCSC1=NCC[NH2+]1.[Br-].[Br-]
InChIInChI=1S/C9H20N3S.2BrH/c1-12(2,3)7-4-8-13-9-10-5-6-11-9;;/h4-8H2,1-3H3,(H,10,11);2*1H/q+1;;/p-1
InChIKeyZGSNCOXQCRTQOC-UHFFFAOYSA-M
XLogP-6.24
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 5-6.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

Ammonium, (2-((4,5-dihydro-1H-imidazol-2-yl)thio)ethyl)triethyl)-, bromide, monohydrobromide
CID 36842
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
Ammonium, (2-(2-imidazolin-2-ylthio)ethyl)trimethyl-, bromide, monohydrobromide
CID 28900
2-(Dimethylamino)ethyl N,N'-diethylcarbamimidothioate--hydrogen bromide (1/2)
CID 121119
Pseudourea, 1,3-diethyl-2-(2-(diethylamino)ethyl)-2-thio-, dihydrobromide
CID 205529
2,2'-(Butane-1,4-diyldisulfanediyl)di(4,5-dihydro-1H-imidazole)--hydrogen bromide (1/1)
CID 54602983
1,4-Bis(2-imidazolin-2-thio)butane dihydrobromide
CID 45049569
2-(decylsulfanyl)-4,5-dihydro-1H-imidazole hydrobromide
CID 91647811
Diethyl({3-[(5-methyl-1,3-thiazolidin-2-ylidene)amino]propyl})amine
CID 3781074
S-[3-(N,N-dimethyl-amino)propyl]-N,N'-di-n-butylisothiourea
CID 20213266

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide (CID 22744) is 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide is C[N+](C)(C)CCCSC1=NCC[NH2+]1.[Br-].[Br-].
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide?
The InChIKey is ZGSNCOXQCRTQOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N3S.2BrH/c1-12(2,3)7-4-8-13-9-10-5-6-11-9;;/h4-8H2,1-3H3,(H,10,11);2*1H/q+1;;/p-1.
What are the key properties of 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide?
3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide has a molecular weight of 363.16 g/mol, XLogP of -6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propyl-trimethylazanium dibromide is sourced from PubChem (CID 22744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).