1,1,2,4-tetrabutylimidazol-1-ium

C19H37N2+ — CID 67304013

IUPAC1,1,2,4-tetrabutylimidazol-1-ium
SMILESCCCCC1=C[N+](CCCC)(CCCC)C(CCCC)=N1
InChIInChI=1S/C19H37N2/c1-5-9-13-18-17-21(15-11-7-3,16-12-8-4)19(20-18)14-10-6-2/h17H,5-16H2,1-4H3/q+1
InChIKeyMFZMDXQLTWQIHI-UHFFFAOYSA-N
MW293.52 g/mol
LogP6.04
Rot. Bonds12

About 1,1,2,4-tetrabutylimidazol-1-ium

1,1,2,4-tetrabutylimidazol-1-ium (PubChem CID 67304013) has the molecular formula C19H37N2+ and a molecular weight of 293.52 g/mol. Its IUPAC name is 1,1,2,4-tetrabutylimidazol-1-ium.

Molecular Properties

Compound Name1,1,2,4-tetrabutylimidazol-1-ium
PubChem CID67304013
Molecular FormulaC19H37N2+
Molecular Weight293.52 g/mol
Exact Mass293.30
IUPAC Name1,1,2,4-tetrabutylimidazol-1-ium
SMILESCCCCC1=C[N+](CCCC)(CCCC)C(CCCC)=N1
InChIInChI=1S/C19H37N2/c1-5-9-13-18-17-21(15-11-7-3,16-12-8-4)19(20-18)14-10-6-2/h17H,5-16H2,1-4H3/q+1
InChIKeyMFZMDXQLTWQIHI-UHFFFAOYSA-N
XLogP6.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 56.04
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 1,1,2,4-tetrabutylimidazol-1-ium?
The IUPAC name of 1,1,2,4-tetrabutylimidazol-1-ium (CID 67304013) is 1,1,2,4-tetrabutylimidazol-1-ium.
What is the SMILES notation for 1,1,2,4-tetrabutylimidazol-1-ium?
The canonical SMILES for 1,1,2,4-tetrabutylimidazol-1-ium is CCCCC1=C[N+](CCCC)(CCCC)C(CCCC)=N1.
What is the InChIKey of 1,1,2,4-tetrabutylimidazol-1-ium?
The InChIKey is MFZMDXQLTWQIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2/c1-5-9-13-18-17-21(15-11-7-3,16-12-8-4)19(20-18)14-10-6-2/h17H,5-16H2,1-4H3/q+1.
What are the key properties of 1,1,2,4-tetrabutylimidazol-1-ium?
1,1,2,4-tetrabutylimidazol-1-ium has a molecular weight of 293.52 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,4-tetrabutylimidazol-1-ium is sourced from PubChem (CID 67304013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).