[(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium

C8H17N2+ — CID 21132459

IUPAC[(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium
SMILESC/C(=C/C=[N+](C)C)N(C)C
InChIInChI=1S/C8H17N2/c1-8(10(4)5)6-7-9(2)3/h6-7H,1-5H3/q+1
InChIKeyGOBYFLBBAJAJHO-UHFFFAOYSA-N
MW141.24 g/mol
LogP0.79
Rot. Bonds2

About [(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium

[(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium (PubChem CID 21132459) has the molecular formula C8H17N2+ and a molecular weight of 141.24 g/mol. Its IUPAC name is [(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium
PubChem CID21132459
Molecular FormulaC8H17N2+
Molecular Weight141.24 g/mol
Exact Mass141.14
IUPAC Name[(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium
SMILESC/C(=C/C=[N+](C)C)N(C)C
InChIInChI=1S/C8H17N2/c1-8(10(4)5)6-7-9(2)3/h6-7H,1-5H3/q+1
InChIKeyGOBYFLBBAJAJHO-UHFFFAOYSA-N
XLogP0.79
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium?
The IUPAC name of [(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium (CID 21132459) is [(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium.
What is the SMILES notation for [(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium?
The canonical SMILES for [(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium is C/C(=C/C=[N+](C)C)N(C)C.
What is the InChIKey of [(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium?
The InChIKey is GOBYFLBBAJAJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2/c1-8(10(4)5)6-7-9(2)3/h6-7H,1-5H3/q+1.
What are the key properties of [(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium?
[(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium has a molecular weight of 141.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(dimethylamino)but-2-enylidene]-dimethylazanium is sourced from PubChem (CID 21132459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).