2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C13H24IN3 — CID 119116303

IUPAC2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC1CC=CCC1)NCC.I
InChIInChI=1S/C13H23N3.HI/c1-3-10-15-13(14-4-2)16-11-12-8-6-5-7-9-12;/h3,5-6,12H,1,4,7-11H2,2H3,(H2,14,15,16);1H
InChIKeyPICUTXOZVAYSSD-UHFFFAOYSA-N
MW349.26 g/mol
LogP2.70
Rot. Bonds5

About 2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide

2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 119116303) has the molecular formula C13H24IN3 and a molecular weight of 349.26 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID119116303
Molecular FormulaC13H24IN3
Molecular Weight349.26 g/mol
Exact Mass349.10
IUPAC Name2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC1CC=CCC1)NCC.I
InChIInChI=1S/C13H23N3.HI/c1-3-10-15-13(14-4-2)16-11-12-8-6-5-7-9-12;/h3,5-6,12H,1,4,7-11H2,2H3,(H2,14,15,16);1H
InChIKeyPICUTXOZVAYSSD-UHFFFAOYSA-N
XLogP2.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 119116303) is 2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CC1CC=CCC1)NCC.I.
What is the InChIKey of 2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is PICUTXOZVAYSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3.HI/c1-3-10-15-13(14-4-2)16-11-12-8-6-5-7-9-12;/h3,5-6,12H,1,4,7-11H2,2H3,(H2,14,15,16);1H.
What are the key properties of 2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 349.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 119116303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).