2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide

C12H24IN3O — CID 122125590

IUPAC2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
SMILESC=C[C@@H]1OCC[C@H]1CN=C(NCC)NCC.I
InChIInChI=1S/C12H23N3O.HI/c1-4-11-10(7-8-16-11)9-15-12(13-5-2)14-6-3;/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15);1H/t10-,11-;/m0./s1
InChIKeyJBCKOXWDYVKWGK-ACMTZBLWSA-N
MW353.25 g/mol
LogP1.77
Rot. Bonds5

About 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide

2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide (PubChem CID 122125590) has the molecular formula C12H24IN3O and a molecular weight of 353.25 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
PubChem CID122125590
Molecular FormulaC12H24IN3O
Molecular Weight353.25 g/mol
Exact Mass353.10
IUPAC Name2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
SMILESC=C[C@@H]1OCC[C@H]1CN=C(NCC)NCC.I
InChIInChI=1S/C12H23N3O.HI/c1-4-11-10(7-8-16-11)9-15-12(13-5-2)14-6-3;/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15);1H/t10-,11-;/m0./s1
InChIKeyJBCKOXWDYVKWGK-ACMTZBLWSA-N
XLogP1.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide?
The IUPAC name of 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide (CID 122125590) is 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide is C=C[C@@H]1OCC[C@H]1CN=C(NCC)NCC.I.
What is the InChIKey of 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide?
The InChIKey is JBCKOXWDYVKWGK-ACMTZBLWSA-N. The full InChI is InChI=1S/C12H23N3O.HI/c1-4-11-10(7-8-16-11)9-15-12(13-5-2)14-6-3;/h4,10-11H,1,5-9H2,2-3H3,(H2,13,14,15);1H/t10-,11-;/m0./s1.
What are the key properties of 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide?
2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide has a molecular weight of 353.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-1,3-diethylguanidine;hydroiodide is sourced from PubChem (CID 122125590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).