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

C12H22IN3O — CID 122125768

IUPAC1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC=C[C@@H]1OCC[C@H]1CN/C(=N\C)NC1CC1.I
InChIInChI=1S/C12H21N3O.HI/c1-3-11-9(6-7-16-11)8-14-12(13-2)15-10-4-5-10;/h3,9-11H,1,4-8H2,2H3,(H2,13,14,15);1H/t9-,11-;/m0./s1
InChIKeyBZJFJWQOMLLHFD-ROLPUNSJSA-N
MW351.23 g/mol
LogP1.52
Rot. Bonds4

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

1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 122125768) has the molecular formula C12H22IN3O and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID122125768
Molecular FormulaC12H22IN3O
Molecular Weight351.23 g/mol
Exact Mass351.08
IUPAC Name1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC=C[C@@H]1OCC[C@H]1CN/C(=N\C)NC1CC1.I
InChIInChI=1S/C12H21N3O.HI/c1-3-11-9(6-7-16-11)8-14-12(13-2)15-10-4-5-10;/h3,9-11H,1,4-8H2,2H3,(H2,13,14,15);1H/t9-,11-;/m0./s1
InChIKeyBZJFJWQOMLLHFD-ROLPUNSJSA-N
XLogP1.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 51.52
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 1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide (CID 122125768) is 1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide is C=C[C@@H]1OCC[C@H]1CN/C(=N\C)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BZJFJWQOMLLHFD-ROLPUNSJSA-N. The full InChI is InChI=1S/C12H21N3O.HI/c1-3-11-9(6-7-16-11)8-14-12(13-2)15-10-4-5-10;/h3,9-11H,1,4-8H2,2H3,(H2,13,14,15);1H/t9-,11-;/m0./s1.
What are the key properties of 1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide?
1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 351.23 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[(2S,3S)-2-ethenyloxolan-3-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 122125768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).