1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium

C31H53N2+ — CID 87815924

IUPAC1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1Cc1ccccc1
InChIInChI=1S/C31H53N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31-32(26-27-33(31)29(2)3)28-30-23-20-19-21-24-30/h19-21,23-24,26-27,29H,4-18,22,25,28H2,1-3H3/q+1
InChIKeyUYWHLQLQCNFKHI-UHFFFAOYSA-N
MW453.78 g/mol
LogP9.21
Rot. Bonds20

About 1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium

1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium (PubChem CID 87815924) has the molecular formula C31H53N2+ and a molecular weight of 453.78 g/mol. Its IUPAC name is 1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium
PubChem CID87815924
Molecular FormulaC31H53N2+
Molecular Weight453.78 g/mol
Exact Mass453.42
IUPAC Name1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1Cc1ccccc1
InChIInChI=1S/C31H53N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31-32(26-27-33(31)29(2)3)28-30-23-20-19-21-24-30/h19-21,23-24,26-27,29H,4-18,22,25,28H2,1-3H3/q+1
InChIKeyUYWHLQLQCNFKHI-UHFFFAOYSA-N
XLogP9.21
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 ≤ 59.21
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

2-hexadecyl-1-(3-phenylpropyl)-3-propan-2-ylimidazol-1-ium
CID 87816167
1-benzyl-2-decyl-3-dodecylimidazol-1-ium
CID 87806376
1-benzyl-2-octyl-3-undecylimidazol-1-ium
CID 87895747
1-benzyl-2-nonadecyl-3-nonylimidazol-1-ium
CID 87807239
1-benzyl-3-octadecyl-2-undecylimidazol-1-ium
CID 87895917
1-benzyl-2-dodecyl-3-propylimidazol-1-ium
CID 87809010
1-benzyl-3-butyl-2-hexylimidazol-1-ium
CID 87809979
1-benzyl-2-pentadecyl-3-tridecylimidazol-1-ium
CID 87808948
1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium
CID 87897495
1-benzyl-3-decyl-2-tridecylimidazol-1-ium
CID 87810307
1-benzyl-3-pentyl-2-tridecylimidazol-1-ium
CID 87808178
2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium
CID 87810990

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium (CID 87815924) is 1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium is CCCCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium?
The InChIKey is UYWHLQLQCNFKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31-32(26-27-33(31)29(2)3)28-30-23-20-19-21-24-30/h19-21,23-24,26-27,29H,4-18,22,25,28H2,1-3H3/q+1.
What are the key properties of 1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium?
1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium has a molecular weight of 453.78 g/mol, XLogP of 9.21, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87815924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).