1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium

C26H43N2S+ — CID 10072489

IUPAC1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCn1cc[n+](CSCCCC)c1-c1ccccc1
InChIInChI=1S/C26H43N2S/c1-3-5-7-8-9-10-11-12-13-17-20-27-21-22-28(24-29-23-6-4-2)26(27)25-18-15-14-16-19-25/h14-16,18-19,21-22H,3-13,17,20,23-24H2,1-2H3/q+1
InChIKeyYRYRBIKNCPROFB-UHFFFAOYSA-N
MW415.71 g/mol
LogP7.85
Rot. Bonds17

About 1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium

1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium (PubChem CID 10072489) has the molecular formula C26H43N2S+ and a molecular weight of 415.71 g/mol. Its IUPAC name is 1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium
PubChem CID10072489
Molecular FormulaC26H43N2S+
Molecular Weight415.71 g/mol
Exact Mass415.31
IUPAC Name1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCn1cc[n+](CSCCCC)c1-c1ccccc1
InChIInChI=1S/C26H43N2S/c1-3-5-7-8-9-10-11-12-13-17-20-27-21-22-28(24-29-23-6-4-2)26(27)25-18-15-14-16-19-25/h14-16,18-19,21-22H,3-13,17,20,23-24H2,1-2H3/q+1
InChIKeyYRYRBIKNCPROFB-UHFFFAOYSA-N
XLogP7.85
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.71
LogP ≤ 57.85
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'}

Analyze 1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10370639
1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10074945
1-heptyl-3-nonyl-2-phenylimidazol-1-ium
CID 87811198
1-nonadecyl-3-octyl-2-phenylimidazol-1-ium
CID 87897127
1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
CID 87805437
1-decyl-2-phenyl-3-tridecylimidazol-3-ium
CID 87811425
1-butyl-2-phenyl-3-tetradecylimidazol-3-ium
CID 87811205
1-benzyl-3-heptyl-2-phenylimidazol-1-ium
CID 87811611
1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87808151
1-butyl-2-phenyl-3-propylimidazol-3-ium
CID 87806306
1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride
CID 10454048
1-(dodecoxymethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10460146

Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium?
The IUPAC name of 1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium (CID 10072489) is 1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium.
What is the SMILES notation for 1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium?
The canonical SMILES for 1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium is CCCCCCCCCCCCn1cc[n+](CSCCCC)c1-c1ccccc1.
What is the InChIKey of 1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium?
The InChIKey is YRYRBIKNCPROFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N2S/c1-3-5-7-8-9-10-11-12-13-17-20-27-21-22-28(24-29-23-6-4-2)26(27)25-18-15-14-16-19-25/h14-16,18-19,21-22H,3-13,17,20,23-24H2,1-2H3/q+1.
What are the key properties of 1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium?
1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium has a molecular weight of 415.71 g/mol, XLogP of 7.85, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium is sourced from PubChem (CID 10072489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).