1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate

C24H40N2O3S — CID 21443290

IUPAC1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCn1cc[n+](CC(OC(C)CC)c2cccs2)c1
InChIInChI=1S/C22H37N2OS.C2H4O2/c1-4-6-7-8-9-10-11-14-23-15-16-24(19-23)18-21(25-20(3)5-2)22-13-12-17-26-22;1-2(3)4/h12-13,15-17,19-21H,4-11,14,18H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyPBWDQOHISUZGGP-UHFFFAOYSA-M
MW436.66 g/mol
LogP4.90
Rot. Bonds14

About 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate

1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate (PubChem CID 21443290) has the molecular formula C24H40N2O3S and a molecular weight of 436.66 g/mol. Its IUPAC name is 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate.

Molecular Properties

Compound Name1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate
PubChem CID21443290
Molecular FormulaC24H40N2O3S
Molecular Weight436.66 g/mol
Exact Mass436.28
IUPAC Name1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCn1cc[n+](CC(OC(C)CC)c2cccs2)c1
InChIInChI=1S/C22H37N2OS.C2H4O2/c1-4-6-7-8-9-10-11-14-23-15-16-24(19-23)18-21(25-20(3)5-2)22-13-12-17-26-22;1-2(3)4/h12-13,15-17,19-21H,4-11,14,18H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyPBWDQOHISUZGGP-UHFFFAOYSA-M
XLogP4.90
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.66
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate?
The IUPAC name of 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate (CID 21443290) is 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate.
What is the SMILES notation for 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate?
The canonical SMILES for 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate is CC(=O)[O-].CCCCCCCCCn1cc[n+](CC(OC(C)CC)c2cccs2)c1.
What is the InChIKey of 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate?
The InChIKey is PBWDQOHISUZGGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H37N2OS.C2H4O2/c1-4-6-7-8-9-10-11-14-23-15-16-24(19-23)18-21(25-20(3)5-2)22-13-12-17-26-22;1-2(3)4/h12-13,15-17,19-21H,4-11,14,18H2,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate?
1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate has a molecular weight of 436.66 g/mol, XLogP of 4.90, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium acetate is sourced from PubChem (CID 21443290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).