1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium

C27H53N2+ — CID 175798520

IUPAC1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium
SMILESCCCCC1=C(CC)[N+](CCCC)(CCCC)C(C(CC)(CCC)CCCC)=N1
InChIInChI=1S/C27H53N2/c1-8-15-19-24-25(13-6)29(22-17-10-3,23-18-11-4)26(28-24)27(14-7,20-12-5)21-16-9-2/h8-23H2,1-7H3/q+1
InChIKeySLTJVWJWYUOUTE-UHFFFAOYSA-N
MW405.74 g/mol
LogP9.01
Rot. Bonds17

About 1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium

1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium (PubChem CID 175798520) has the molecular formula C27H53N2+ and a molecular weight of 405.74 g/mol. Its IUPAC name is 1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium.

Molecular Properties

Compound Name1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium
PubChem CID175798520
Molecular FormulaC27H53N2+
Molecular Weight405.74 g/mol
Exact Mass405.42
IUPAC Name1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium
SMILESCCCCC1=C(CC)[N+](CCCC)(CCCC)C(C(CC)(CCC)CCCC)=N1
InChIInChI=1S/C27H53N2/c1-8-15-19-24-25(13-6)29(22-17-10-3,23-18-11-4)26(28-24)27(14-7,20-12-5)21-16-9-2/h8-23H2,1-7H3/q+1
InChIKeySLTJVWJWYUOUTE-UHFFFAOYSA-N
XLogP9.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.74
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium?
The IUPAC name of 1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium (CID 175798520) is 1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium.
What is the SMILES notation for 1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium?
The canonical SMILES for 1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium is CCCCC1=C(CC)[N+](CCCC)(CCCC)C(C(CC)(CCC)CCCC)=N1.
What is the InChIKey of 1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium?
The InChIKey is SLTJVWJWYUOUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N2/c1-8-15-19-24-25(13-6)29(22-17-10-3,23-18-11-4)26(28-24)27(14-7,20-12-5)21-16-9-2/h8-23H2,1-7H3/q+1.
What are the key properties of 1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium?
1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium has a molecular weight of 405.74 g/mol, XLogP of 9.01, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-tributyl-5-ethyl-2-(4-ethyloctan-4-yl)imidazol-1-ium is sourced from PubChem (CID 175798520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).