[3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium

C13H25N2+ — CID 123661743

IUPAC[3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium
SMILESCCC(=CC=[N+](C)C)C(NC)=C(C)CC
InChIInChI=1S/C13H25N2/c1-7-11(3)13(14-4)12(8-2)9-10-15(5)6/h9-10,14H,7-8H2,1-6H3/q+1
InChIKeyNTHJRPVYTUBCEE-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.57
Rot. Bonds5

About [3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium

[3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium (PubChem CID 123661743) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is [3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium.

Molecular Properties

Compound Name[3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium
PubChem CID123661743
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Name[3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium
SMILESCCC(=CC=[N+](C)C)C(NC)=C(C)CC
InChIInChI=1S/C13H25N2/c1-7-11(3)13(14-4)12(8-2)9-10-15(5)6/h9-10,14H,7-8H2,1-6H3/q+1
InChIKeyNTHJRPVYTUBCEE-UHFFFAOYSA-N
XLogP2.57
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 [3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium?
The IUPAC name of [3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium (CID 123661743) is [3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium.
What is the SMILES notation for [3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium?
The canonical SMILES for [3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium is CCC(=CC=[N+](C)C)C(NC)=C(C)CC.
What is the InChIKey of [3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium?
The InChIKey is NTHJRPVYTUBCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2/c1-7-11(3)13(14-4)12(8-2)9-10-15(5)6/h9-10,14H,7-8H2,1-6H3/q+1.
What are the key properties of [3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium?
[3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium has a molecular weight of 209.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-methyl-4-(methylamino)hepta-2,4-dienylidene]-dimethylazanium is sourced from PubChem (CID 123661743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).