1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium

C10H19N2S+ — CID 150567474

IUPAC1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium
SMILESCCCSC[n+]1ccn(CCC)c1
InChIInChI=1S/C10H19N2S/c1-3-5-11-6-7-12(9-11)10-13-8-4-2/h6-7,9H,3-5,8,10H2,1-2H3/q+1
InChIKeyILDAJGPIWQBHJE-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.29
Rot. Bonds6

About 1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium

1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium (PubChem CID 150567474) has the molecular formula C10H19N2S+ and a molecular weight of 199.34 g/mol. Its IUPAC name is 1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium
PubChem CID150567474
Molecular FormulaC10H19N2S+
Molecular Weight199.34 g/mol
Exact Mass199.13
IUPAC Name1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium
SMILESCCCSC[n+]1ccn(CCC)c1
InChIInChI=1S/C10H19N2S/c1-3-5-11-6-7-12(9-11)10-13-8-4-2/h6-7,9H,3-5,8,10H2,1-2H3/q+1
InChIKeyILDAJGPIWQBHJE-UHFFFAOYSA-N
XLogP2.29
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696
1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate
CID 162308284
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-benzyl-3-propylimidazol-1-ium
CID 87808190
amino 2-(3-propylimidazol-1-ium-1-yl)acetate
CID 123676796
1-(ethoxymethyl)-3-(ethylsulfanylmethyl)imidazol-3-ium
CID 150891530
2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile
CID 150849293
1-propyl-3-undecylimidazol-1-ium
CID 87807956
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
1-methyl-3-propylimidazol-1-ium iodide
CID 12971008
1-(4,4-difluorobutyl)-3-propylimidazol-3-ium
CID 171054367

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium?
The IUPAC name of 1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium (CID 150567474) is 1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium.
What is the SMILES notation for 1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium?
The canonical SMILES for 1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium is CCCSC[n+]1ccn(CCC)c1.
What is the InChIKey of 1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium?
The InChIKey is ILDAJGPIWQBHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2S/c1-3-5-11-6-7-12(9-11)10-13-8-4-2/h6-7,9H,3-5,8,10H2,1-2H3/q+1.
What are the key properties of 1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium?
1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium has a molecular weight of 199.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(propylsulfanylmethyl)imidazol-3-ium is sourced from PubChem (CID 150567474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).