ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium

C13H20N+ — CID 142078556

IUPACethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium
SMILESC=C/C(C)=C/C=[N+](/C=C/C=C\C)CC
InChIInChI=1S/C13H20N/c1-5-8-9-11-14(7-3)12-10-13(4)6-2/h5-6,8-12H,2,7H2,1,3-4H3/q+1/b8-5-,11-9+,13-10+,14-12+
InChIKeyUKEINUQIUHWRGJ-DNPSLHRXSA-N
MW190.31 g/mol
LogP3.31
Rot. Bonds5

About ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium

ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium (PubChem CID 142078556) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium.

Molecular Properties

Compound Nameethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium
PubChem CID142078556
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Nameethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium
SMILESC=C/C(C)=C/C=[N+](/C=C/C=C\C)CC
InChIInChI=1S/C13H20N/c1-5-8-9-11-14(7-3)12-10-13(4)6-2/h5-6,8-12H,2,7H2,1,3-4H3/q+1/b8-5-,11-9+,13-10+,14-12+
InChIKeyUKEINUQIUHWRGJ-DNPSLHRXSA-N
XLogP3.31
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium?
The IUPAC name of ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium (CID 142078556) is ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium.
What is the SMILES notation for ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium?
The canonical SMILES for ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium is C=C/C(C)=C/C=[N+](/C=C/C=C\C)CC.
What is the InChIKey of ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium?
The InChIKey is UKEINUQIUHWRGJ-DNPSLHRXSA-N. The full InChI is InChI=1S/C13H20N/c1-5-8-9-11-14(7-3)12-10-13(4)6-2/h5-6,8-12H,2,7H2,1,3-4H3/q+1/b8-5-,11-9+,13-10+,14-12+.
What are the key properties of ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium?
ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium has a molecular weight of 190.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(2E)-3-methylpenta-2,4-dienylidene]-[(1E,3Z)-penta-1,3-dienyl]azanium is sourced from PubChem (CID 142078556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).