1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium

C21H41N2S+ — CID 102360168

IUPAC1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium
SMILESCCCCCCCCCCSC(C)CCCCCn1cc[n+](C)c1
InChIInChI=1S/C21H41N2S/c1-4-5-6-7-8-9-10-14-19-24-21(2)15-12-11-13-16-23-18-17-22(3)20-23/h17-18,20-21H,4-16,19H2,1-3H3/q+1
InChIKeyFXYQNTNIJQMOCV-UHFFFAOYSA-N
MW353.64 g/mol
LogP6.14
Rot. Bonds16

About 1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium

1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium (PubChem CID 102360168) has the molecular formula C21H41N2S+ and a molecular weight of 353.64 g/mol. Its IUPAC name is 1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium
PubChem CID102360168
Molecular FormulaC21H41N2S+
Molecular Weight353.64 g/mol
Exact Mass353.30
IUPAC Name1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium
SMILESCCCCCCCCCCSC(C)CCCCCn1cc[n+](C)c1
InChIInChI=1S/C21H41N2S/c1-4-5-6-7-8-9-10-14-19-24-21(2)15-12-11-13-16-23-18-17-22(3)20-23/h17-18,20-21H,4-16,19H2,1-3H3/q+1
InChIKeyFXYQNTNIJQMOCV-UHFFFAOYSA-N
XLogP6.14
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.64
LogP ≤ 56.14
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-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium
CID 102360501
1-methyl-3-[(4S)-4-methylhexadecyl]imidazol-1-ium
CID 44597161
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-methyl-3-[(4S)-4-methylpentadecyl]imidazol-1-ium iodide
CID 44597265
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium
CID 87433664
1-decyl-3-methylimidazol-3-ium thiocyanate
CID 23105183
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride
CID 87705580

Frequently Asked Questions

What is the IUPAC name of 1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium?
The IUPAC name of 1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium (CID 102360168) is 1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium is CCCCCCCCCCSC(C)CCCCCn1cc[n+](C)c1.
What is the InChIKey of 1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium?
The InChIKey is FXYQNTNIJQMOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2S/c1-4-5-6-7-8-9-10-14-19-24-21(2)15-12-11-13-16-23-18-17-22(3)20-23/h17-18,20-21H,4-16,19H2,1-3H3/q+1.
What are the key properties of 1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium?
1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium has a molecular weight of 353.64 g/mol, XLogP of 6.14, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-decylsulfanylheptyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 102360168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).