3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium

C22H25N2O2+ — CID 123330591

IUPAC3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium
SMILESCCN1c2ccccc2OC1CCC=Cc1oc2ccccc2[n+]1CC
InChIInChI=1S/C22H25N2O2/c1-3-23-17-11-5-7-13-19(17)25-21(23)15-9-10-16-22-24(4-2)18-12-6-8-14-20(18)26-22/h5-9,11-15,22H,3-4,10,16H2,1-2H3/q+1
InChIKeyIUTTVIGKPINXBY-UHFFFAOYSA-N
MW349.45 g/mol
LogP4.78
Rot. Bonds6

About 3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium

3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium (PubChem CID 123330591) has the molecular formula C22H25N2O2+ and a molecular weight of 349.45 g/mol. Its IUPAC name is 3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium
PubChem CID123330591
Molecular FormulaC22H25N2O2+
Molecular Weight349.45 g/mol
Exact Mass349.19
IUPAC Name3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium
SMILESCCN1c2ccccc2OC1CCC=Cc1oc2ccccc2[n+]1CC
InChIInChI=1S/C22H25N2O2/c1-3-23-17-11-5-7-13-19(17)25-21(23)15-9-10-16-22-24(4-2)18-12-6-8-14-20(18)26-22/h5-9,11-15,22H,3-4,10,16H2,1-2H3/q+1
InChIKeyIUTTVIGKPINXBY-UHFFFAOYSA-N
XLogP4.78
TPSA29.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
CID 14121356
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-ylidene)penta-1,3-dienyl]-1,3-benzoxazol-3-ium
CID 136635271
3-ethyl-1,3-benzoxazol-3-ium-2-carbaldehyde iodide
CID 13211917
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 67680807
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,3,4-trienylidene]-1,3-benzoxazole
CID 59984096
2-[2-[2-chloro-3-[2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzoxazole
CID 15962558
4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-[2-[2-[4-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methylaniline diiodide
CID 87506324
3-ethyl-2-[(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium
CID 54329545
3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole
CID 58389374
2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium
CID 58693324
3-ethyl-2-[(Z)-(3-ethyl-1,3-thiazolidin-2-ylidene)methyl]-1,3-benzoxazol-3-ium iodide
CID 135815816

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium?
The IUPAC name of 3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium (CID 123330591) is 3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium?
The canonical SMILES for 3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium is CCN1c2ccccc2OC1CCC=Cc1oc2ccccc2[n+]1CC.
What is the InChIKey of 3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium?
The InChIKey is IUTTVIGKPINXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O2/c1-3-23-17-11-5-7-13-19(17)25-21(23)15-9-10-16-22-24(4-2)18-12-6-8-14-20(18)26-22/h5-9,11-15,22H,3-4,10,16H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium?
3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium has a molecular weight of 349.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[4-(3-ethyl-2H-1,3-benzoxazol-2-yl)but-1-enyl]-1,3-benzoxazol-3-ium is sourced from PubChem (CID 123330591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).