1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium

C33H57N2+ — CID 87809662

IUPAC1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1C(C)C
InChIInChI=1S/C33H57N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-34-29-30-35(33(34)31(2)3)28-23-26-32-24-20-19-21-25-32/h19-21,24-25,29-31H,4-18,22-23,26-28H2,1-3H3/q+1
InChIKeyNGEKTUPUYHAKBU-UHFFFAOYSA-N
MW481.83 g/mol
LogP9.79
Rot. Bonds22

About 1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium

1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium (PubChem CID 87809662) has the molecular formula C33H57N2+ and a molecular weight of 481.83 g/mol. Its IUPAC name is 1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium.

Molecular Properties

Compound Name1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium
PubChem CID87809662
Molecular FormulaC33H57N2+
Molecular Weight481.83 g/mol
Exact Mass481.45
IUPAC Name1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1C(C)C
InChIInChI=1S/C33H57N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-34-29-30-35(33(34)31(2)3)28-23-26-32-24-20-19-21-25-32/h19-21,24-25,29-31H,4-18,22-23,26-28H2,1-3H3/q+1
InChIKeyNGEKTUPUYHAKBU-UHFFFAOYSA-N
XLogP9.79
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.83
LogP ≤ 59.79
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'}

Analyze 1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-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-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium
CID 87809209
1-ethyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium
CID 87812090
1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium
CID 87811134
1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium
CID 87811109
1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810159
1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium
CID 87811500
1-decyl-3-dodecyl-2-propan-2-ylimidazol-3-ium
CID 87810911
1-hexyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87811266
1-heptyl-2-propan-2-yl-3-tridecylimidazol-1-ium
CID 87896347
1-nonadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810733
1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87806926
1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87816507

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium?
The IUPAC name of 1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium (CID 87809662) is 1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium.
What is the SMILES notation for 1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium?
The canonical SMILES for 1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium is CCCCCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1C(C)C.
What is the InChIKey of 1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium?
The InChIKey is NGEKTUPUYHAKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-34-29-30-35(33(34)31(2)3)28-23-26-32-24-20-19-21-25-32/h19-21,24-25,29-31H,4-18,22-23,26-28H2,1-3H3/q+1.
What are the key properties of 1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium?
1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium has a molecular weight of 481.83 g/mol, XLogP of 9.79, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium is sourced from PubChem (CID 87809662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).