1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium

C29H41N2O+ — CID 10389913

IUPAC1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](COCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H41N2O/c1-2-3-4-5-6-7-8-9-10-17-22-30-23-24-31(29(30)28-20-15-12-16-21-28)26-32-25-27-18-13-11-14-19-27/h11-16,18-21,23-24H,2-10,17,22,25-26H2,1H3/q+1
InChIKeyJVBAIGFOYFEUDK-UHFFFAOYSA-N
MW433.66 g/mol
LogP7.54
Rot. Bonds16

About 1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium

1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium (PubChem CID 10389913) has the molecular formula C29H41N2O+ and a molecular weight of 433.66 g/mol. Its IUPAC name is 1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium
PubChem CID10389913
Molecular FormulaC29H41N2O+
Molecular Weight433.66 g/mol
Exact Mass433.32
IUPAC Name1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](COCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H41N2O/c1-2-3-4-5-6-7-8-9-10-17-22-30-23-24-31(29(30)28-20-15-12-16-21-28)26-32-25-27-18-13-11-14-19-27/h11-16,18-21,23-24H,2-10,17,22,25-26H2,1H3/q+1
InChIKeyJVBAIGFOYFEUDK-UHFFFAOYSA-N
XLogP7.54
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.66
LogP ≤ 57.54
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-(dodecoxymethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10460146
1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride
CID 10454048
1-benzyl-3-heptyl-2-phenylimidazol-1-ium
CID 87811611
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-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87808151
1-butyl-2-phenyl-3-tetradecylimidazol-3-ium
CID 87811205
1-butyl-2-phenyl-3-propylimidazol-3-ium
CID 87806306
1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10072489
1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10074945

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium?
The IUPAC name of 1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium (CID 10389913) is 1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium.
What is the SMILES notation for 1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium?
The canonical SMILES for 1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium is CCCCCCCCCCCCn1cc[n+](COCc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium?
The InChIKey is JVBAIGFOYFEUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N2O/c1-2-3-4-5-6-7-8-9-10-17-22-30-23-24-31(29(30)28-20-15-12-16-21-28)26-32-25-27-18-13-11-14-19-27/h11-16,18-21,23-24H,2-10,17,22,25-26H2,1H3/q+1.
What are the key properties of 1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium?
1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium has a molecular weight of 433.66 g/mol, XLogP of 7.54, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium is sourced from PubChem (CID 10389913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).