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

C31H53N2+ — CID 87816167

IUPAC2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCCc1ccccc1
InChIInChI=1S/C31H53N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31-32(27-28-33(31)29(2)3)26-21-24-30-22-18-17-19-23-30/h17-19,22-23,27-29H,4-16,20-21,24-26H2,1-3H3/q+1
InChIKeyAIBJHKHDDVCHJL-UHFFFAOYSA-N
MW453.78 g/mol
LogP9.01
Rot. Bonds20

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

2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium (PubChem CID 87816167) has the molecular formula C31H53N2+ and a molecular weight of 453.78 g/mol. Its IUPAC name is 2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium
PubChem CID87816167
Molecular FormulaC31H53N2+
Molecular Weight453.78 g/mol
Exact Mass453.42
IUPAC Name2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCCc1ccccc1
InChIInChI=1S/C31H53N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31-32(27-28-33(31)29(2)3)26-21-24-30-22-18-17-19-23-30/h17-19,22-23,27-29H,4-16,20-21,24-26H2,1-3H3/q+1
InChIKeyAIBJHKHDDVCHJL-UHFFFAOYSA-N
XLogP9.01
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.78
LogP ≤ 59.01
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-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87815924
1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium
CID 87807558
1-hexadecyl-3-propan-2-yl-2-undecylimidazol-1-ium
CID 87811824
2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87816661
1-pentyl-3-propan-2-yl-2-tridecylimidazol-1-ium
CID 87807690
2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87895448
2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87805522
2-octyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87897108
1-nonyl-2-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87896542
1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium
CID 87811435
2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium
CID 87896651
2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium
CID 87810990

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium (CID 87816167) is 2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium is CCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCCc1ccccc1.
What is the InChIKey of 2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium?
The InChIKey is AIBJHKHDDVCHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-31-32(27-28-33(31)29(2)3)26-21-24-30-22-18-17-19-23-30/h17-19,22-23,27-29H,4-16,20-21,24-26H2,1-3H3/q+1.
What are the key properties of 2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium?
2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium has a molecular weight of 453.78 g/mol, XLogP of 9.01, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87816167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).