[(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium

C15H26N3O2+ — CID 177488749

IUPAC[(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium
SMILESC=C(/C(=C\C(C=[N+](C)C)=C/N(C)C)C(=O)OC)N(C)C
InChIInChI=1S/C15H26N3O2/c1-12(18(6)7)14(15(19)20-8)9-13(10-16(2)3)11-17(4)5/h9-11H,1H2,2-8H3/q+1/b14-9+
InChIKeyAGAXAJMQYWIYET-NTEUORMPSA-N
MW280.39 g/mol
LogP0.95
Rot. Bonds6

About [(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium

[(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium (PubChem CID 177488749) has the molecular formula C15H26N3O2+ and a molecular weight of 280.39 g/mol. Its IUPAC name is [(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium.

Molecular Properties

Compound Name[(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium
PubChem CID177488749
Molecular FormulaC15H26N3O2+
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name[(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium
SMILESC=C(/C(=C\C(C=[N+](C)C)=C/N(C)C)C(=O)OC)N(C)C
InChIInChI=1S/C15H26N3O2/c1-12(18(6)7)14(15(19)20-8)9-13(10-16(2)3)11-17(4)5/h9-11H,1H2,2-8H3/q+1/b14-9+
InChIKeyAGAXAJMQYWIYET-NTEUORMPSA-N
XLogP0.95
TPSA35.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 [(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium?
The IUPAC name of [(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium (CID 177488749) is [(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium.
What is the SMILES notation for [(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium?
The canonical SMILES for [(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium is C=C(/C(=C\C(C=[N+](C)C)=C/N(C)C)C(=O)OC)N(C)C.
What is the InChIKey of [(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium?
The InChIKey is AGAXAJMQYWIYET-NTEUORMPSA-N. The full InChI is InChI=1S/C15H26N3O2/c1-12(18(6)7)14(15(19)20-8)9-13(10-16(2)3)11-17(4)5/h9-11H,1H2,2-8H3/q+1/b14-9+.
What are the key properties of [(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium?
[(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium has a molecular weight of 280.39 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3E)-5-(dimethylamino)-2-(dimethylaminomethylidene)-4-methoxycarbonylhexa-3,5-dienylidene]-dimethylazanium is sourced from PubChem (CID 177488749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).