1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide

C11H22IN3O — CID 109382927

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)N(C)CC1CCOC1.I
InChIInChI=1S/C11H21N3O.HI/c1-4-6-13-11(12-2)14(3)8-10-5-7-15-9-10;/h4,10H,1,5-9H2,2-3H3,(H,12,13);1H
InChIKeyMHCHZCMGIDTMTG-UHFFFAOYSA-N
MW339.22 g/mol
LogP1.33
Rot. Bonds4

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 109382927) has the molecular formula C11H22IN3O and a molecular weight of 339.22 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID109382927
Molecular FormulaC11H22IN3O
Molecular Weight339.22 g/mol
Exact Mass339.08
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)N(C)CC1CCOC1.I
InChIInChI=1S/C11H21N3O.HI/c1-4-6-13-11(12-2)14(3)8-10-5-7-15-9-10;/h4,10H,1,5-9H2,2-3H3,(H,12,13);1H
InChIKeyMHCHZCMGIDTMTG-UHFFFAOYSA-N
XLogP1.33
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
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 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide (CID 109382927) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is MHCHZCMGIDTMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O.HI/c1-4-6-13-11(12-2)14(3)8-10-5-7-15-9-10;/h4,10H,1,5-9H2,2-3H3,(H,12,13);1H.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 339.22 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 109382927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).