1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium

C22H37N2OS+ — CID 88824226

IUPAC1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium
SMILESCCCCCCCCCn1cc[n+](CC(OCCCC)c2cccs2)c1
InChIInChI=1S/C22H37N2OS/c1-3-5-7-8-9-10-11-14-23-15-16-24(20-23)19-21(25-17-6-4-2)22-13-12-18-26-22/h12-13,15-16,18,20-21H,3-11,14,17,19H2,1-2H3/q+1
InChIKeyUPXQZPYQMFEIMG-UHFFFAOYSA-N
MW377.62 g/mol
LogP6.15
Rot. Bonds15

About 1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium

1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium (PubChem CID 88824226) has the molecular formula C22H37N2OS+ and a molecular weight of 377.62 g/mol. Its IUPAC name is 1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium.

Molecular Properties

Compound Name1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium
PubChem CID88824226
Molecular FormulaC22H37N2OS+
Molecular Weight377.62 g/mol
Exact Mass377.26
IUPAC Name1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium
SMILESCCCCCCCCCn1cc[n+](CC(OCCCC)c2cccs2)c1
InChIInChI=1S/C22H37N2OS/c1-3-5-7-8-9-10-11-14-23-15-16-24(20-23)19-21(25-17-6-4-2)22-13-12-18-26-22/h12-13,15-16,18,20-21H,3-11,14,17,19H2,1-2H3/q+1
InChIKeyUPXQZPYQMFEIMG-UHFFFAOYSA-N
XLogP6.15
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium?
The IUPAC name of 1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium (CID 88824226) is 1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium.
What is the SMILES notation for 1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium?
The canonical SMILES for 1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium is CCCCCCCCCn1cc[n+](CC(OCCCC)c2cccs2)c1.
What is the InChIKey of 1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium?
The InChIKey is UPXQZPYQMFEIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N2OS/c1-3-5-7-8-9-10-11-14-23-15-16-24(20-23)19-21(25-17-6-4-2)22-13-12-18-26-22/h12-13,15-16,18,20-21H,3-11,14,17,19H2,1-2H3/q+1.
What are the key properties of 1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium?
1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium has a molecular weight of 377.62 g/mol, XLogP of 6.15, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium is sourced from PubChem (CID 88824226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).