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

C19H37N2+ — CID 87807558

IUPAC1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCC[n+]1ccn(C(C)C)c1CCCCCC
InChIInChI=1S/C19H37N2/c1-5-7-9-11-13-15-20-16-17-21(18(3)4)19(20)14-12-10-8-6-2/h16-18H,5-15H2,1-4H3/q+1
InChIKeyZUVMXNSWQLDXEE-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.45
Rot. Bonds12

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

1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium (PubChem CID 87807558) has the molecular formula C19H37N2+ and a molecular weight of 293.52 g/mol. Its IUPAC name is 1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium
PubChem CID87807558
Molecular FormulaC19H37N2+
Molecular Weight293.52 g/mol
Exact Mass293.30
IUPAC Name1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCC[n+]1ccn(C(C)C)c1CCCCCC
InChIInChI=1S/C19H37N2/c1-5-7-9-11-13-15-20-16-17-21(18(3)4)19(20)14-12-10-8-6-2/h16-18H,5-15H2,1-4H3/q+1
InChIKeyZUVMXNSWQLDXEE-UHFFFAOYSA-N
XLogP5.45
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.45
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 1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium (CID 87807558) is 1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium is CCCCCCC[n+]1ccn(C(C)C)c1CCCCCC.
What is the InChIKey of 1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium?
The InChIKey is ZUVMXNSWQLDXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2/c1-5-7-9-11-13-15-20-16-17-21(18(3)4)19(20)14-12-10-8-6-2/h16-18H,5-15H2,1-4H3/q+1.
What are the key properties of 1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium?
1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium has a molecular weight of 293.52 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87807558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).