2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium

C21H41N2+ — CID 87810990

IUPAC2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCC
InChIInChI=1S/C21H41N2/c1-5-7-9-11-12-13-15-17-22-18-19-23(20(3)4)21(22)16-14-10-8-6-2/h18-20H,5-17H2,1-4H3/q+1
InChIKeyVIEKJZRLTXMQOZ-UHFFFAOYSA-N
MW321.57 g/mol
LogP6.23
Rot. Bonds14

About 2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium

2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium (PubChem CID 87810990) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is 2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium
PubChem CID87810990
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC Name2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCC
InChIInChI=1S/C21H41N2/c1-5-7-9-11-12-13-15-17-22-18-19-23(20(3)4)21(22)16-14-10-8-6-2/h18-20H,5-17H2,1-4H3/q+1
InChIKeyVIEKJZRLTXMQOZ-UHFFFAOYSA-N
XLogP6.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.23
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-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium (CID 87810990) is 2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium is CCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCC.
What is the InChIKey of 2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium?
The InChIKey is VIEKJZRLTXMQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2/c1-5-7-9-11-12-13-15-17-22-18-19-23(20(3)4)21(22)16-14-10-8-6-2/h18-20H,5-17H2,1-4H3/q+1.
What are the key properties of 2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium?
2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium has a molecular weight of 321.57 g/mol, XLogP of 6.23, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87810990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).