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

C9H20N3S+ — CID 22745

IUPAC3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium
SMILESC[N+](C)(C)CCCSC1=NCCN1
InChIInChI=1S/C9H20N3S/c1-12(2,3)7-4-8-13-9-10-5-6-11-9/h4-8H2,1-3H3,(H,10,11)/q+1
InChIKeyILMNGSKVQMXEKB-UHFFFAOYSA-N
MW202.35 g/mol
LogP0.78
Rot. Bonds4

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

3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium (PubChem CID 22745) has the molecular formula C9H20N3S+ and a molecular weight of 202.35 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium
PubChem CID22745
Molecular FormulaC9H20N3S+
Molecular Weight202.35 g/mol
Exact Mass202.14
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium
SMILESC[N+](C)(C)CCCSC1=NCCN1
InChIInChI=1S/C9H20N3S/c1-12(2,3)7-4-8-13-9-10-5-6-11-9/h4-8H2,1-3H3,(H,10,11)/q+1
InChIKeyILMNGSKVQMXEKB-UHFFFAOYSA-N
XLogP0.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium (CID 22745) is 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium is C[N+](C)(C)CCCSC1=NCCN1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium?
The InChIKey is ILMNGSKVQMXEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N3S/c1-12(2,3)7-4-8-13-9-10-5-6-11-9/h4-8H2,1-3H3,(H,10,11)/q+1.
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium?
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium has a molecular weight of 202.35 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propyl-trimethylazanium is sourced from PubChem (CID 22745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).