ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium

C21H25N2+ — CID 137126483

IUPACethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium
SMILESCCN(C=CC=C/C=[N+](\CC)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25N2/c1-3-22(20-14-8-5-9-15-20)18-12-7-13-19-23(4-2)21-16-10-6-11-17-21/h5-19H,3-4H2,1-2H3/q+1
InChIKeyBHTSRVHCUDJLTN-UHFFFAOYSA-N
MW305.45 g/mol
LogP5.02
Rot. Bonds7

About ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium

ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium (PubChem CID 137126483) has the molecular formula C21H25N2+ and a molecular weight of 305.45 g/mol. Its IUPAC name is ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium.

Molecular Properties

Compound Nameethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium
PubChem CID137126483
Molecular FormulaC21H25N2+
Molecular Weight305.45 g/mol
Exact Mass305.20
IUPAC Nameethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium
SMILESCCN(C=CC=C/C=[N+](\CC)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25N2/c1-3-22(20-14-8-5-9-15-20)18-12-7-13-19-23(4-2)21-16-10-6-11-17-21/h5-19H,3-4H2,1-2H3/q+1
InChIKeyBHTSRVHCUDJLTN-UHFFFAOYSA-N
XLogP5.02
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium?
The IUPAC name of ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium (CID 137126483) is ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium.
What is the SMILES notation for ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium?
The canonical SMILES for ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium is CCN(C=CC=C/C=[N+](\CC)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium?
The InChIKey is BHTSRVHCUDJLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2/c1-3-22(20-14-8-5-9-15-20)18-12-7-13-19-23(4-2)21-16-10-6-11-17-21/h5-19H,3-4H2,1-2H3/q+1.
What are the key properties of ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium?
ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium has a molecular weight of 305.45 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[5-(N-ethylanilino)penta-2,4-dienylidene]-phenylazanium is sourced from PubChem (CID 137126483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).