(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole

C21H21N2O+ — CID 58276102

IUPAC(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
SMILESCCN1/C(=C/c2cc[n+](CC)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C21H21N2O/c1-3-22-14-13-16(17-9-5-6-10-18(17)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21/h5-15H,3-4H2,1-2H3/q+1
InChIKeyFDTNKKIOSYITHD-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.36
Rot. Bonds3

About (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole

(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole (PubChem CID 58276102) has the molecular formula C21H21N2O+ and a molecular weight of 317.41 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
PubChem CID58276102
Molecular FormulaC21H21N2O+
Molecular Weight317.41 g/mol
Exact Mass317.16
IUPAC Name(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
SMILESCCN1/C(=C/c2cc[n+](CC)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C21H21N2O/c1-3-22-14-13-16(17-9-5-6-10-18(17)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21/h5-15H,3-4H2,1-2H3/q+1
InChIKeyFDTNKKIOSYITHD-UHFFFAOYSA-N
XLogP4.36
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole?
The IUPAC name of (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole (CID 58276102) is (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole is CCN1/C(=C/c2cc[n+](CC)c3ccccc23)Oc2ccccc21.
What is the InChIKey of (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole?
The InChIKey is FDTNKKIOSYITHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O/c1-3-22-14-13-16(17-9-5-6-10-18(17)22)15-21-23(4-2)19-11-7-8-12-20(19)24-21/h5-15H,3-4H2,1-2H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole?
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole has a molecular weight of 317.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole is sourced from PubChem (CID 58276102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).