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

C34H59N2S+ — CID 10370639

IUPAC1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium
SMILESCCCCCCCCCCCCSC[n+]1ccn(CCCCCCCCCCCC)c1-c1ccccc1
InChIInChI=1S/C34H59N2S/c1-3-5-7-9-11-13-15-17-19-24-28-35-29-30-36(34(35)33-26-22-21-23-27-33)32-37-31-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27,29-30H,3-20,24-25,28,31-32H2,1-2H3/q+1
InChIKeyVZNIHTVEWBOTDY-UHFFFAOYSA-N
MW527.93 g/mol
LogP10.98
Rot. Bonds25

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

1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium (PubChem CID 10370639) has the molecular formula C34H59N2S+ and a molecular weight of 527.93 g/mol. Its IUPAC name is 1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium
PubChem CID10370639
Molecular FormulaC34H59N2S+
Molecular Weight527.93 g/mol
Exact Mass527.44
IUPAC Name1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium
SMILESCCCCCCCCCCCCSC[n+]1ccn(CCCCCCCCCCCC)c1-c1ccccc1
InChIInChI=1S/C34H59N2S/c1-3-5-7-9-11-13-15-17-19-24-28-35-29-30-36(34(35)33-26-22-21-23-27-33)32-37-31-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27,29-30H,3-20,24-25,28,31-32H2,1-2H3/q+1
InChIKeyVZNIHTVEWBOTDY-UHFFFAOYSA-N
XLogP10.98
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 510.98
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-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10074945
1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10072489
1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
CID 87805437
1-heptyl-3-nonyl-2-phenylimidazol-1-ium
CID 87811198
1-nonadecyl-3-octyl-2-phenylimidazol-1-ium
CID 87897127
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-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium?
The IUPAC name of 1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium (CID 10370639) is 1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium is CCCCCCCCCCCCSC[n+]1ccn(CCCCCCCCCCCC)c1-c1ccccc1.
What is the InChIKey of 1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium?
The InChIKey is VZNIHTVEWBOTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N2S/c1-3-5-7-9-11-13-15-17-19-24-28-35-29-30-36(34(35)33-26-22-21-23-27-33)32-37-31-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27,29-30H,3-20,24-25,28,31-32H2,1-2H3/q+1.
What are the key properties of 1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium?
1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium has a molecular weight of 527.93 g/mol, XLogP of 10.98, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium is sourced from PubChem (CID 10370639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).