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

C6H15Br2N3S — CID 20916

IUPAC3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide
SMILES[Br-].[Br-].[NH3+]CCCSC1=NCC[NH2+]1
InChIInChI=1S/C6H13N3S.2BrH/c7-2-1-5-10-6-8-3-4-9-6;;/h1-5,7H2,(H,8,9);2*1H
InChIKeyQLDDSOKYEWDEJW-UHFFFAOYSA-N
MW321.08 g/mol
LogP-7.71
Rot. Bonds3

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

3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide (PubChem CID 20916) has the molecular formula C6H15Br2N3S and a molecular weight of 321.08 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide
PubChem CID20916
Molecular FormulaC6H15Br2N3S
Molecular Weight321.08 g/mol
Exact Mass318.94
IUPAC Name3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide
SMILES[Br-].[Br-].[NH3+]CCCSC1=NCC[NH2+]1
InChIInChI=1S/C6H13N3S.2BrH/c7-2-1-5-10-6-8-3-4-9-6;;/h1-5,7H2,(H,8,9);2*1H
InChIKeyQLDDSOKYEWDEJW-UHFFFAOYSA-N
XLogP-7.71
TPSA56.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.08
LogP ≤ 5-7.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide (CID 20916) is 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide is [Br-].[Br-].[NH3+]CCCSC1=NCC[NH2+]1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide?
The InChIKey is QLDDSOKYEWDEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S.2BrH/c7-2-1-5-10-6-8-3-4-9-6;;/h1-5,7H2,(H,8,9);2*1H.
What are the key properties of 3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide?
3-(4,5-dihydro-1H-imidazol-1-ium-2-ylsulfanyl)propylazanium dibromide has a molecular weight of 321.08 g/mol, XLogP of -7.71, 3 rotatable bonds, 2 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)propylazanium dibromide is sourced from PubChem (CID 20916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).