2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide

C12H24IN3 — CID 75493990

IUPAC2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1CC=CCC1.I
InChIInChI=1S/C12H23N3.HI/c1-3-15(4-2)12(13)14-10-11-8-6-5-7-9-11;/h5-6,11H,3-4,7-10H2,1-2H3,(H2,13,14);1H
InChIKeyIPFRLINJHUXDOE-UHFFFAOYSA-N
MW337.25 g/mol
LogP2.62
Rot. Bonds4

About 2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide

2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide (PubChem CID 75493990) has the molecular formula C12H24IN3 and a molecular weight of 337.25 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide
PubChem CID75493990
Molecular FormulaC12H24IN3
Molecular Weight337.25 g/mol
Exact Mass337.10
IUPAC Name2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1CC=CCC1.I
InChIInChI=1S/C12H23N3.HI/c1-3-15(4-2)12(13)14-10-11-8-6-5-7-9-11;/h5-6,11H,3-4,7-10H2,1-2H3,(H2,13,14);1H
InChIKeyIPFRLINJHUXDOE-UHFFFAOYSA-N
XLogP2.62
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
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)-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide (CID 75493990) is 2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CC1CC=CCC1.I.
What is the InChIKey of 2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide?
The InChIKey is IPFRLINJHUXDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3.HI/c1-3-15(4-2)12(13)14-10-11-8-6-5-7-9-11;/h5-6,11H,3-4,7-10H2,1-2H3,(H2,13,14);1H.
What are the key properties of 2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide?
2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide has a molecular weight of 337.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylmethyl)-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 75493990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).