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

C22H37N2OS+ — CID 21443291

IUPAC1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium
SMILESCCCCCCCCCn1cc[n+](CC(OC(C)CC)c2cccs2)c1
InChIInChI=1S/C22H37N2OS/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/h12-13,15-17,19-21H,4-11,14,18H2,1-3H3/q+1
InChIKeyFRNIYRDARYTFOJ-UHFFFAOYSA-N
MW377.62 g/mol
LogP6.14
Rot. Bonds14

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

1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium (PubChem CID 21443291) has the molecular formula C22H37N2OS+ and a molecular weight of 377.62 g/mol. Its IUPAC name is 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium.

Molecular Properties

Compound Name1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium
PubChem CID21443291
Molecular FormulaC22H37N2OS+
Molecular Weight377.62 g/mol
Exact Mass377.26
IUPAC Name1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium
SMILESCCCCCCCCCn1cc[n+](CC(OC(C)CC)c2cccs2)c1
InChIInChI=1S/C22H37N2OS/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/h12-13,15-17,19-21H,4-11,14,18H2,1-3H3/q+1
InChIKeyFRNIYRDARYTFOJ-UHFFFAOYSA-N
XLogP6.14
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 56.14
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-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium?
The IUPAC name of 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium (CID 21443291) is 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium.
What is the SMILES notation for 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium?
The canonical SMILES for 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium is 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?
The InChIKey is FRNIYRDARYTFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N2OS/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/h12-13,15-17,19-21H,4-11,14,18H2,1-3H3/q+1.
What are the key properties of 1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium?
1-(2-butan-2-yloxy-2-thiophen-2-ylethyl)-3-nonylimidazol-1-ium has a molecular weight of 377.62 g/mol, XLogP of 6.14, 14 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 21443291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).