2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride

C7H17Cl2N3S — CID 27736

IUPAC2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride
SMILESC[NH+](C)CCSC1=NCC[NH2+]1.[Cl-].[Cl-]
InChIInChI=1S/C7H15N3S.2ClH/c1-10(2)5-6-11-7-8-3-4-9-7;;/h3-6H2,1-2H3,(H,8,9);2*1H
InChIKeyURUZINKWOOUTTH-UHFFFAOYSA-N
MW246.21 g/mol
LogP-8.19
Rot. Bonds3

About 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride

2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride (PubChem CID 27736) has the molecular formula C7H17Cl2N3S and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride
PubChem CID27736
Molecular FormulaC7H17Cl2N3S
Molecular Weight246.21 g/mol
Exact Mass245.05
IUPAC Name2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride
SMILESC[NH+](C)CCSC1=NCC[NH2+]1.[Cl-].[Cl-]
InChIInChI=1S/C7H15N3S.2ClH/c1-10(2)5-6-11-7-8-3-4-9-7;;/h3-6H2,1-2H3,(H,8,9);2*1H
InChIKeyURUZINKWOOUTTH-UHFFFAOYSA-N
XLogP-8.19
TPSA33.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-8.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride (CID 27736) is 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride is C[NH+](C)CCSC1=NCC[NH2+]1.[Cl-].[Cl-].
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride?
The InChIKey is URUZINKWOOUTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S.2ClH/c1-10(2)5-6-11-7-8-3-4-9-7;;/h3-6H2,1-2H3,(H,8,9);2*1H.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride?
2-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)ethyl-dimethylazanium dichloride has a molecular weight of 246.21 g/mol, XLogP of -8.19, 3 rotatable bonds, 2 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-dimethylazanium dichloride is sourced from PubChem (CID 27736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).