1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine

C11H19N5 — CID 146590018

IUPAC1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine
SMILESC=C/C(=C\C=C\NC(=C)N)N/C(N)=N/CC
InChIInChI=1S/C11H19N5/c1-4-10(16-11(13)14-5-2)7-6-8-15-9(3)12/h4,6-8,15H,1,3,5,12H2,2H3,(H3,13,14,16)/b8-6+,10-7+
InChIKeyFKOYXISJPUAJKO-NBANWCDVSA-N
MW221.31 g/mol
LogP0.51
Rot. Bonds6

About 1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine

1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine (PubChem CID 146590018) has the molecular formula C11H19N5 and a molecular weight of 221.31 g/mol. Its IUPAC name is 1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine.

Molecular Properties

Compound Name1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine
PubChem CID146590018
Molecular FormulaC11H19N5
Molecular Weight221.31 g/mol
Exact Mass221.16
IUPAC Name1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine
SMILESC=C/C(=C\C=C\NC(=C)N)N/C(N)=N/CC
InChIInChI=1S/C11H19N5/c1-4-10(16-11(13)14-5-2)7-6-8-15-9(3)12/h4,6-8,15H,1,3,5,12H2,2H3,(H3,13,14,16)/b8-6+,10-7+
InChIKeyFKOYXISJPUAJKO-NBANWCDVSA-N
XLogP0.51
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine?
The IUPAC name of 1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine (CID 146590018) is 1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine.
What is the SMILES notation for 1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine?
The canonical SMILES for 1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine is C=C/C(=C\C=C\NC(=C)N)N/C(N)=N/CC.
What is the InChIKey of 1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine?
The InChIKey is FKOYXISJPUAJKO-NBANWCDVSA-N. The full InChI is InChI=1S/C11H19N5/c1-4-10(16-11(13)14-5-2)7-6-8-15-9(3)12/h4,6-8,15H,1,3,5,12H2,2H3,(H3,13,14,16)/b8-6+,10-7+.
What are the key properties of 1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine?
1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine has a molecular weight of 221.31 g/mol, XLogP of 0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine is sourced from PubChem (CID 146590018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).