1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium

C23H45N2S+ — CID 102360501

IUPAC1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCSCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C23H45N2S/c1-3-4-5-6-7-8-9-10-11-13-16-21-26-22-17-14-12-15-18-25-20-19-24(2)23-25/h19-20,23H,3-18,21-22H2,1-2H3/q+1
InChIKeyQXFOQCKPJMAOLD-UHFFFAOYSA-N
MW381.69 g/mol
LogP6.92
Rot. Bonds19

About 1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium

1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium (PubChem CID 102360501) has the molecular formula C23H45N2S+ and a molecular weight of 381.69 g/mol. Its IUPAC name is 1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium
PubChem CID102360501
Molecular FormulaC23H45N2S+
Molecular Weight381.69 g/mol
Exact Mass381.33
IUPAC Name1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCSCCCCCCn1cc[n+](C)c1
InChIInChI=1S/C23H45N2S/c1-3-4-5-6-7-8-9-10-11-13-16-21-26-22-17-14-12-15-18-25-20-19-24(2)23-25/h19-20,23H,3-18,21-22H2,1-2H3/q+1
InChIKeyQXFOQCKPJMAOLD-UHFFFAOYSA-N
XLogP6.92
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.69
LogP ≤ 56.92
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium?
The IUPAC name of 1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium (CID 102360501) is 1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium is CCCCCCCCCCCCCSCCCCCCn1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium?
The InChIKey is QXFOQCKPJMAOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N2S/c1-3-4-5-6-7-8-9-10-11-13-16-21-26-22-17-14-12-15-18-25-20-19-24(2)23-25/h19-20,23H,3-18,21-22H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium?
1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium has a molecular weight of 381.69 g/mol, XLogP of 6.92, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(6-tridecylsulfanylhexyl)imidazol-1-ium is sourced from PubChem (CID 102360501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).