2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide

C11H22IN3O2 — CID 71758541

IUPAC2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide
SMILESI.NC(N)=NCC1COC2(CCCCCC2)O1
InChIInChI=1S/C11H21N3O2.HI/c12-10(13)14-7-9-8-15-11(16-9)5-3-1-2-4-6-11;/h9H,1-8H2,(H4,12,13,14);1H
InChIKeyIOEINIDJEJAORL-UHFFFAOYSA-N
MW355.22 g/mol
LogP1.34
Rot. Bonds2

About 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide

2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 71758541) has the molecular formula C11H22IN3O2 and a molecular weight of 355.22 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide
PubChem CID71758541
Molecular FormulaC11H22IN3O2
Molecular Weight355.22 g/mol
Exact Mass355.08
IUPAC Name2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide
SMILESI.NC(N)=NCC1COC2(CCCCCC2)O1
InChIInChI=1S/C11H21N3O2.HI/c12-10(13)14-7-9-8-15-11(16-9)5-3-1-2-4-6-11;/h9H,1-8H2,(H4,12,13,14);1H
InChIKeyIOEINIDJEJAORL-UHFFFAOYSA-N
XLogP1.34
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide (CID 71758541) is 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide is I.NC(N)=NCC1COC2(CCCCCC2)O1.
What is the InChIKey of 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is IOEINIDJEJAORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2.HI/c12-10(13)14-7-9-8-15-11(16-9)5-3-1-2-4-6-11;/h9H,1-8H2,(H4,12,13,14);1H.
What are the key properties of 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide?
2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 355.22 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.6]undecan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 71758541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).