3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C13H28IN3O — CID 109382149

IUPAC3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C13H27N3O.HI/c1-5-14-13(15-8-11(2)3)16(4)9-12-6-7-17-10-12;/h11-12H,5-10H2,1-4H3,(H,14,15);1H
InChIKeyVJCNLCSIULKOQL-UHFFFAOYSA-N
MW369.29 g/mol
LogP2.19
Rot. Bonds5

About 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382149) has the molecular formula C13H28IN3O and a molecular weight of 369.29 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382149
Molecular FormulaC13H28IN3O
Molecular Weight369.29 g/mol
Exact Mass369.13
IUPAC Name3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C13H27N3O.HI/c1-5-14-13(15-8-11(2)3)16(4)9-12-6-7-17-10-12;/h11-12H,5-10H2,1-4H3,(H,14,15);1H
InChIKeyVJCNLCSIULKOQL-UHFFFAOYSA-N
XLogP2.19
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382149) is 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is VJCNLCSIULKOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.HI/c1-5-14-13(15-8-11(2)3)16(4)9-12-6-7-17-10-12;/h11-12H,5-10H2,1-4H3,(H,14,15);1H.
What are the key properties of 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 369.29 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).