3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium

C13H28N2+2 — CID 59439864

IUPAC3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium
SMILESC=C/[N+](=C\C)CCC[N+](CC)(CC)CC
InChIInChI=1S/C13H28N2/c1-6-14(7-2)12-11-13-15(8-3,9-4)10-5/h6-7H,1,8-13H2,2-5H3/q+2/b14-7+
InChIKeyXXIPXXACFNUZSC-VGOFMYFVSA-N
MW212.38 g/mol
LogP2.50
Rot. Bonds8

About 3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium

3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium (PubChem CID 59439864) has the molecular formula C13H28N2+2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium.

Molecular Properties

Compound Name3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium
PubChem CID59439864
Molecular FormulaC13H28N2+2
Molecular Weight212.38 g/mol
Exact Mass212.22
IUPAC Name3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium
SMILESC=C/[N+](=C\C)CCC[N+](CC)(CC)CC
InChIInChI=1S/C13H28N2/c1-6-14(7-2)12-11-13-15(8-3,9-4)10-5/h6-7H,1,8-13H2,2-5H3/q+2/b14-7+
InChIKeyXXIPXXACFNUZSC-VGOFMYFVSA-N
XLogP2.50
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium?
The IUPAC name of 3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium (CID 59439864) is 3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium.
What is the SMILES notation for 3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium?
The canonical SMILES for 3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium is C=C/[N+](=C\C)CCC[N+](CC)(CC)CC.
What is the InChIKey of 3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium?
The InChIKey is XXIPXXACFNUZSC-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H28N2/c1-6-14(7-2)12-11-13-15(8-3,9-4)10-5/h6-7H,1,8-13H2,2-5H3/q+2/b14-7+.
What are the key properties of 3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium?
3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium has a molecular weight of 212.38 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethenyl(ethylidene)azaniumyl]propyl-triethylazanium is sourced from PubChem (CID 59439864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).