2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium

C29H57N2+ — CID 87895879

IUPAC2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCCC
InChIInChI=1S/C29H57N2/c1-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-30-26-27-31(28(3)4)29(30)24-22-20-10-8-6-2/h26-28H,5-25H2,1-4H3/q+1
InChIKeyHXSWYPLAVKTHDX-UHFFFAOYSA-N
MW433.79 g/mol
LogP9.35
Rot. Bonds22

About 2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium

2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium (PubChem CID 87895879) has the molecular formula C29H57N2+ and a molecular weight of 433.79 g/mol. Its IUPAC name is 2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium
PubChem CID87895879
Molecular FormulaC29H57N2+
Molecular Weight433.79 g/mol
Exact Mass433.45
IUPAC Name2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCCC
InChIInChI=1S/C29H57N2/c1-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-30-26-27-31(28(3)4)29(30)24-22-20-10-8-6-2/h26-28H,5-25H2,1-4H3/q+1
InChIKeyHXSWYPLAVKTHDX-UHFFFAOYSA-N
XLogP9.35
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.79
LogP ≤ 59.35
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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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium (CID 87895879) is 2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium is CCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCCC.
What is the InChIKey of 2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium?
The InChIKey is HXSWYPLAVKTHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N2/c1-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-30-26-27-31(28(3)4)29(30)24-22-20-10-8-6-2/h26-28H,5-25H2,1-4H3/q+1.
What are the key properties of 2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium?
2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium has a molecular weight of 433.79 g/mol, XLogP of 9.35, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87895879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).