3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium

C21H28N3O+ — CID 22950256

IUPAC3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCN1C=CC(=C/C=C/C2Nc3ccccc3O2)C=C1
InChIInChI=1S/C21H28N3O/c1-24(2,3)17-7-14-23-15-12-18(13-16-23)8-6-11-21-22-19-9-4-5-10-20(19)25-21/h4-6,8-13,15-16,21-22H,7,14,17H2,1-3H3/q+1/b11-6+
InChIKeyPHSVIZZQBQTKJF-IZZDOVSWSA-N
MW338.48 g/mol
LogP3.74
Rot. Bonds6

About 3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium

3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium (PubChem CID 22950256) has the molecular formula C21H28N3O+ and a molecular weight of 338.48 g/mol. Its IUPAC name is 3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium
PubChem CID22950256
Molecular FormulaC21H28N3O+
Molecular Weight338.48 g/mol
Exact Mass338.22
IUPAC Name3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCN1C=CC(=C/C=C/C2Nc3ccccc3O2)C=C1
InChIInChI=1S/C21H28N3O/c1-24(2,3)17-7-14-23-15-12-18(13-16-23)8-6-11-21-22-19-9-4-5-10-20(19)25-21/h4-6,8-13,15-16,21-22H,7,14,17H2,1-3H3/q+1/b11-6+
InChIKeyPHSVIZZQBQTKJF-IZZDOVSWSA-N
XLogP3.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium?
The IUPAC name of 3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium (CID 22950256) is 3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium?
The canonical SMILES for 3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium is C[N+](C)(C)CCCN1C=CC(=C/C=C/C2Nc3ccccc3O2)C=C1.
What is the InChIKey of 3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium?
The InChIKey is PHSVIZZQBQTKJF-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H28N3O/c1-24(2,3)17-7-14-23-15-12-18(13-16-23)8-6-11-21-22-19-9-4-5-10-20(19)25-21/h4-6,8-13,15-16,21-22H,7,14,17H2,1-3H3/q+1/b11-6+.
What are the key properties of 3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium?
3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium has a molecular weight of 338.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(2,3-dihydro-1,3-benzoxazol-2-yl)prop-2-enylidene]-1-pyridinyl]propyl-trimethylazanium is sourced from PubChem (CID 22950256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).