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

C30H51N2S+ — CID 10074945

IUPAC1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](CSCCCCCCCC)c1-c1ccccc1
InChIInChI=1S/C30H51N2S/c1-3-5-7-9-11-12-13-14-15-20-24-31-25-26-32(30(31)29-22-18-17-19-23-29)28-33-27-21-16-10-8-6-4-2/h17-19,22-23,25-26H,3-16,20-21,24,27-28H2,1-2H3/q+1
InChIKeyWASLZWUSFMVZJR-UHFFFAOYSA-N
MW471.82 g/mol
LogP9.41
Rot. Bonds21

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

1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium (PubChem CID 10074945) has the molecular formula C30H51N2S+ and a molecular weight of 471.82 g/mol. Its IUPAC name is 1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium
PubChem CID10074945
Molecular FormulaC30H51N2S+
Molecular Weight471.82 g/mol
Exact Mass471.38
IUPAC Name1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](CSCCCCCCCC)c1-c1ccccc1
InChIInChI=1S/C30H51N2S/c1-3-5-7-9-11-12-13-14-15-20-24-31-25-26-32(30(31)29-22-18-17-19-23-29)28-33-27-21-16-10-8-6-4-2/h17-19,22-23,25-26H,3-16,20-21,24,27-28H2,1-2H3/q+1
InChIKeyWASLZWUSFMVZJR-UHFFFAOYSA-N
XLogP9.41
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.82
LogP ≤ 59.41
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-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10370639
1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10072489
1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
CID 87805437
1-decyl-2-phenyl-3-tridecylimidazol-3-ium
CID 87811425
1-heptyl-3-nonyl-2-phenylimidazol-1-ium
CID 87811198
1-nonadecyl-3-octyl-2-phenylimidazol-1-ium
CID 87897127
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-(octylsulfanylmethyl)-2-phenylimidazol-3-ium?
The IUPAC name of 1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium (CID 10074945) is 1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium is CCCCCCCCCCCCn1cc[n+](CSCCCCCCCC)c1-c1ccccc1.
What is the InChIKey of 1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium?
The InChIKey is WASLZWUSFMVZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N2S/c1-3-5-7-9-11-12-13-14-15-20-24-31-25-26-32(30(31)29-22-18-17-19-23-29)28-33-27-21-16-10-8-6-4-2/h17-19,22-23,25-26H,3-16,20-21,24,27-28H2,1-2H3/q+1.
What are the key properties of 1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium?
1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium has a molecular weight of 471.82 g/mol, XLogP of 9.41, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium is sourced from PubChem (CID 10074945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).