2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium

C9H18N2+2 — CID 18717956

IUPAC2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium
SMILESCC=C(C=[N+](C)C)C=[N+](C)C
InChIInChI=1S/C9H18N2/c1-6-9(7-10(2)3)8-11(4)5/h6-8H,1-5H3/q+2
InChIKeyASCBQQQJNQYNME-UHFFFAOYSA-N
MW154.26 g/mol
LogP0.62
Rot. Bonds2

About 2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium

2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium (PubChem CID 18717956) has the molecular formula C9H18N2+2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium.

Molecular Properties

Compound Name2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium
PubChem CID18717956
Molecular FormulaC9H18N2+2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium
SMILESCC=C(C=[N+](C)C)C=[N+](C)C
InChIInChI=1S/C9H18N2/c1-6-9(7-10(2)3)8-11(4)5/h6-8H,1-5H3/q+2
InChIKeyASCBQQQJNQYNME-UHFFFAOYSA-N
XLogP0.62
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium?
The IUPAC name of 2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium (CID 18717956) is 2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium.
What is the SMILES notation for 2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium?
The canonical SMILES for 2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium is CC=C(C=[N+](C)C)C=[N+](C)C.
What is the InChIKey of 2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium?
The InChIKey is ASCBQQQJNQYNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-6-9(7-10(2)3)8-11(4)5/h6-8H,1-5H3/q+2.
What are the key properties of 2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium?
2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium has a molecular weight of 154.26 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylazaniumylidenemethyl)but-2-enylidene-dimethylazanium is sourced from PubChem (CID 18717956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).