[(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate

C13H28ClN3O4 — CID 134873322

IUPAC[(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)C(/C=C(/N(C)C)C(C)(C)C)=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H28N3.ClHO4/c1-13(2,3)11(14(4)5)10-12(15(6)7)16(8)9;2-1(3,4)5/h10H,1-9H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFVQPUOKLXUVUCT-UHFFFAOYSA-M
MW325.84 g/mol
LogP-3.05
Rot. Bonds2

About [(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate

[(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate (PubChem CID 134873322) has the molecular formula C13H28ClN3O4 and a molecular weight of 325.84 g/mol. Its IUPAC name is [(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate
PubChem CID134873322
Molecular FormulaC13H28ClN3O4
Molecular Weight325.84 g/mol
Exact Mass325.18
IUPAC Name[(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate
SMILESCN(C)C(/C=C(/N(C)C)C(C)(C)C)=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H28N3.ClHO4/c1-13(2,3)11(14(4)5)10-12(15(6)7)16(8)9;2-1(3,4)5/h10H,1-9H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFVQPUOKLXUVUCT-UHFFFAOYSA-M
XLogP-3.05
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 5-3.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine perchlorate
CID 134873525
[(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium chloride
CID 134894284
[(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium
CID 134873323

Frequently Asked Questions

What is the IUPAC name of [(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate?
The IUPAC name of [(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate (CID 134873322) is [(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate?
The canonical SMILES for [(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate is CN(C)C(/C=C(/N(C)C)C(C)(C)C)=[N+](C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate?
The InChIKey is FVQPUOKLXUVUCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28N3.ClHO4/c1-13(2,3)11(14(4)5)10-12(15(6)7)16(8)9;2-1(3,4)5/h10H,1-9H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate?
[(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate has a molecular weight of 325.84 g/mol, XLogP of -3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,3-bis(dimethylamino)-4,4-dimethylpent-2-enylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 134873322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).