1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium

C36H63N2+ — CID 87805437

IUPAC1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1-c1ccccc1
InChIInChI=1S/C36H63N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-32-38-34-33-37(36(38)35-29-25-24-26-30-35)31-27-22-20-18-14-12-10-8-6-4-2/h24-26,29-30,33-34H,3-23,27-28,31-32H2,1-2H3/q+1
InChIKeyPJEUFEBYGFYQKU-UHFFFAOYSA-N
MW523.91 g/mol
LogP11.45
Rot. Bonds26

About 1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium

1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium (PubChem CID 87805437) has the molecular formula C36H63N2+ and a molecular weight of 523.91 g/mol. Its IUPAC name is 1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
PubChem CID87805437
Molecular FormulaC36H63N2+
Molecular Weight523.91 g/mol
Exact Mass523.50
IUPAC Name1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1-c1ccccc1
InChIInChI=1S/C36H63N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-32-38-34-33-37(36(38)35-29-25-24-26-30-35)31-27-22-20-18-14-12-10-8-6-4-2/h24-26,29-30,33-34H,3-23,27-28,31-32H2,1-2H3/q+1
InChIKeyPJEUFEBYGFYQKU-UHFFFAOYSA-N
XLogP11.45
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-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-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87808151
1-butyl-2-phenyl-3-propylimidazol-3-ium
CID 87806306
1-benzyl-3-heptyl-2-phenylimidazol-1-ium
CID 87811611
1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289
1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
CID 90751496
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10074945
1-(dodecoxymethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10460146

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium?
The IUPAC name of 1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium (CID 87805437) is 1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium is CCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1-c1ccccc1.
What is the InChIKey of 1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium?
The InChIKey is PJEUFEBYGFYQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-32-38-34-33-37(36(38)35-29-25-24-26-30-35)31-27-22-20-18-14-12-10-8-6-4-2/h24-26,29-30,33-34H,3-23,27-28,31-32H2,1-2H3/q+1.
What are the key properties of 1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium?
1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium has a molecular weight of 523.91 g/mol, XLogP of 11.45, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium is sourced from PubChem (CID 87805437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).